CID 160678508

C32H26B2N4O3P2S2 — CID 160678508

IUPAC—
SMILESCc1ccc(-c2nc3cc4nc(C)oc4cc3o2)cc1.Cc1ccc(-c2nc3cc4sc(C)nc4cc3s2)cc1.[3H]P[B].[B]P=O
InChIInChI=1S/C16H12N2O2.C16H12N2S2.BOP.BH2P/c1-9-3-5-11(6-4-9)16-18-13-7-12-14(8-15(13)20-16)19-10(2)17-12;1-9-3-5-11(6-4-9)16-18-13-8-14-12(7-15(13)20-16)17-10(2)19-14;1-3-2;1-2/h2*3-8H,1-2H3;;2H2/i;;;2T
InChIKeyQKEYRRWDYYUYOS-MUWRJANNSA-N
MW664.30 g/mol
LogP9.75
Rot. Bonds2

About CID 160678508

CID 160678508 (PubChem CID 160678508) has the molecular formula C32H26B2N4O3P2S2 and a molecular weight of 664.30 g/mol.

Molecular Properties

Compound NameCID 160678508
PubChem CID160678508
Molecular FormulaC32H26B2N4O3P2S2
Molecular Weight664.30 g/mol
Exact Mass664.12
IUPAC Name—
SMILESCc1ccc(-c2nc3cc4nc(C)oc4cc3o2)cc1.Cc1ccc(-c2nc3cc4sc(C)nc4cc3s2)cc1.[3H]P[B].[B]P=O
InChIInChI=1S/C16H12N2O2.C16H12N2S2.BOP.BH2P/c1-9-3-5-11(6-4-9)16-18-13-7-12-14(8-15(13)20-16)19-10(2)17-12;1-9-3-5-11(6-4-9)16-18-13-8-14-12(7-15(13)20-16)17-10(2)19-14;1-3-2;1-2/h2*3-8H,1-2H3;;2H2/i;;;2T
InChIKeyQKEYRRWDYYUYOS-MUWRJANNSA-N
XLogP9.75
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.30
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-[4-[4-(6-methoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-amine
CID 22960237
2,6-Diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane
CID 157470766
CID 158463328
CID 158463328
6-Methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 160697934
6-Methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole;2-methyl-6-(4-methylphenyl)-[1,3]thiazolo[4,5-f][1,3]benzoxazole;2-methyl-6-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzoxazole
CID 160924801

Frequently Asked Questions

What is the IUPAC name of CID 160678508?
The IUPAC name of CID 160678508 (CID 160678508) is not available.
What is the SMILES notation for CID 160678508?
The canonical SMILES for CID 160678508 is Cc1ccc(-c2nc3cc4nc(C)oc4cc3o2)cc1.Cc1ccc(-c2nc3cc4sc(C)nc4cc3s2)cc1.[3H]P[B].[B]P=O.
What is the InChIKey of CID 160678508?
The InChIKey is QKEYRRWDYYUYOS-MUWRJANNSA-N. The full InChI is InChI=1S/C16H12N2O2.C16H12N2S2.BOP.BH2P/c1-9-3-5-11(6-4-9)16-18-13-7-12-14(8-15(13)20-16)19-10(2)17-12;1-9-3-5-11(6-4-9)16-18-13-8-14-12(7-15(13)20-16)17-10(2)19-14;1-3-2;1-2/h2*3-8H,1-2H3;;2H2/i;;;2T.
What are the key properties of CID 160678508?
CID 160678508 has a molecular weight of 664.30 g/mol, XLogP of 9.75, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160678508 is sourced from PubChem (CID 160678508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).