Xantocillin

CAS	580-74-5
Structure
Description	Xantocillin is a marine agent extracted from Penicillium commune.
Synonyms	4,4'-(2,3-Diisocyano-1,3-butadiene-1,4-diyl)bisphenol
IUPAC Name	4-[(1Z,3Z)-4-(4-Hydroxyphenyl)-2,3-diisocyanobuta-1,3-dienyl]phenol
Molecular Weight	288.3
Molecular Formula	C18H12N2O2
Canonical SMILES	[C-]#[N+]C(=CC1=CC=C(C=C1)O)C(=CC2=CC=C(C=C2)O)[N+]#[C-]
InChI	InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H/b17-11-,18-12-
InChI Key	YBMVKDUTYAGKEW-WHYMJUELSA-N
Boiling Point	430.53 °C
Purity	95%+
Density	1.2396 g/cm³
Complexity	480
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	288.08987763
Heavy Atom Count	22
Isomeric SMILES	[C-]#[N+]/C(=C\C1=CC=C(C=C1)O)/C(=C/C2=CC=C(C=C2)O)/[N+]#[C-]
Monoisotopic Mass	288.08987763
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	49.2 Ų