CID 91868783

C41H35BiO4S2 — CID 91868783

IUPAC—
SMILESCOc1cccc(-c2cccc(-c3cccc(OC)c3)c2SC([Bi])Sc2c(-c3cccc(OC)c3)cccc2-c2cccc(OC)c2)c1
InChIInChI=1S/C41H35O4S2.Bi/c1-42-32-15-5-11-28(23-32)36-19-9-20-37(29-12-6-16-33(24-29)43-2)40(36)46-27-47-41-38(30-13-7-17-34(25-30)44-3)21-10-22-39(41)31-14-8-18-35(26-31)45-4;/h5-27H,1-4H3;
InChIKeyVPMXBKFVOAVQSC-UHFFFAOYSA-N
MW864.84 g/mol
LogP10.73
Rot. Bonds12

About CID 91868783

CID 91868783 (PubChem CID 91868783) has the molecular formula C41H35BiO4S2 and a molecular weight of 864.84 g/mol.

Molecular Properties

Compound NameCID 91868783
PubChem CID91868783
Molecular FormulaC41H35BiO4S2
Molecular Weight864.84 g/mol
Exact Mass864.18
IUPAC Name—
SMILESCOc1cccc(-c2cccc(-c3cccc(OC)c3)c2SC([Bi])Sc2c(-c3cccc(OC)c3)cccc2-c2cccc(OC)c2)c1
InChIInChI=1S/C41H35O4S2.Bi/c1-42-32-15-5-11-28(23-32)36-19-9-20-37(29-12-6-16-33(24-29)43-2)40(36)46-27-47-41-38(30-13-7-17-34(25-30)44-3)21-10-22-39(41)31-14-8-18-35(26-31)45-4;/h5-27H,1-4H3;
InChIKeyVPMXBKFVOAVQSC-UHFFFAOYSA-N
XLogP10.73
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.84
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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3-(3-methoxyphenyl)-6-[5-(3-methoxyphenyl)-6-methyl-2-pyridinyl]-2-methylpyridine
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Frequently Asked Questions

What is the IUPAC name of CID 91868783?
The IUPAC name of CID 91868783 (CID 91868783) is not available.
What is the SMILES notation for CID 91868783?
The canonical SMILES for CID 91868783 is COc1cccc(-c2cccc(-c3cccc(OC)c3)c2SC([Bi])Sc2c(-c3cccc(OC)c3)cccc2-c2cccc(OC)c2)c1.
What is the InChIKey of CID 91868783?
The InChIKey is VPMXBKFVOAVQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35O4S2.Bi/c1-42-32-15-5-11-28(23-32)36-19-9-20-37(29-12-6-16-33(24-29)43-2)40(36)46-27-47-41-38(30-13-7-17-34(25-30)44-3)21-10-22-39(41)31-14-8-18-35(26-31)45-4;/h5-27H,1-4H3;.
What are the key properties of CID 91868783?
CID 91868783 has a molecular weight of 864.84 g/mol, XLogP of 10.73, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91868783 is sourced from PubChem (CID 91868783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).