CID 169131178

C40H39Pb2S2+ — CID 169131178

IUPAC—
SMILESS/C=C\C(=C/C=C1\CCCC(/C=C/C(=C/C[Pb])c2ccccc2[SH2+])=C1c1cc(C2CC2)cc(C2CC2)c1)c1ccccc1[Pb]
InChIInChI=1S/C40H38S2.2Pb/c1-2-28(38-13-6-7-14-39(38)42)15-21-33-11-8-12-34(22-20-32(23-24-41)29-9-4-3-5-10-29)40(33)37-26-35(30-16-17-30)25-36(27-37)31-18-19-31;;/h2-7,9,13-15,20-27,30-31,41-42H,1,8,11-12,16-19H2;;/p+1/b21-15+,24-23-,28-2-,32-20+,34-22+;;
InChIKeyPYEBUAZBRJDZMX-FKNRGMHLSA-O
MW998.29 g/mol
LogP9.22
Rot. Bonds10

About CID 169131178

CID 169131178 (PubChem CID 169131178) has the molecular formula C40H39Pb2S2+ and a molecular weight of 998.29 g/mol.

Molecular Properties

Compound NameCID 169131178
PubChem CID169131178
Molecular FormulaC40H39Pb2S2+
Molecular Weight998.29 g/mol
Exact Mass999.20
IUPAC Name—
SMILESS/C=C\C(=C/C=C1\CCCC(/C=C/C(=C/C[Pb])c2ccccc2[SH2+])=C1c1cc(C2CC2)cc(C2CC2)c1)c1ccccc1[Pb]
InChIInChI=1S/C40H38S2.2Pb/c1-2-28(38-13-6-7-14-39(38)42)15-21-33-11-8-12-34(22-20-32(23-24-41)29-9-4-3-5-10-29)40(33)37-26-35(30-16-17-30)25-36(27-37)31-18-19-31;;/h2-7,9,13-15,20-27,30-31,41-42H,1,8,11-12,16-19H2;;/p+1/b21-15+,24-23-,28-2-,32-20+,34-22+;;
InChIKeyPYEBUAZBRJDZMX-FKNRGMHLSA-O
XLogP9.22
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.29
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Tris[[2,6-di(propan-2-yl)phenyl]sulfanyl]bismuthane
CID 87489320
Tris[(2,6-dicyclohexylphenyl)sulfanyl]bismuthane
CID 87489335
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CID 87489777
1-Phenyl-1-[3-(1-phenyl-3-sulfanylhexyl)phenyl]hexane-3-thiol
CID 88947579
[(1S,2S)-2-[[3,5-bis[[(1S,2S)-2-[dimethyl(phenyl)-lambda4-sulfanyl]cyclopropyl]methyl]phenyl]methyl]cyclopropyl]-dimethyl-phenyl-lambda4-sulfane
CID 139439788
2-[Phenyl-(2-sulfanylphenyl)methyl]benzenethiol
CID 139509324
4-[Bis(3-methyl-4-sulfanylphenyl)methyl]-2-methylbenzenethiol
CID 139844497
2-Phenyl-4-[1-(4-sulfanylphenyl)propyl]benzenethiol
CID 140364658
2-[1,2-Diphenyl-2-(2-sulfanylphenyl)ethyl]benzenethiol
CID 141135956

Frequently Asked Questions

What is the IUPAC name of CID 169131178?
The IUPAC name of CID 169131178 (CID 169131178) is not available.
What is the SMILES notation for CID 169131178?
The canonical SMILES for CID 169131178 is S/C=C\C(=C/C=C1\CCCC(/C=C/C(=C/C[Pb])c2ccccc2[SH2+])=C1c1cc(C2CC2)cc(C2CC2)c1)c1ccccc1[Pb].
What is the InChIKey of CID 169131178?
The InChIKey is PYEBUAZBRJDZMX-FKNRGMHLSA-O. The full InChI is InChI=1S/C40H38S2.2Pb/c1-2-28(38-13-6-7-14-39(38)42)15-21-33-11-8-12-34(22-20-32(23-24-41)29-9-4-3-5-10-29)40(33)37-26-35(30-16-17-30)25-36(27-37)31-18-19-31;;/h2-7,9,13-15,20-27,30-31,41-42H,1,8,11-12,16-19H2;;/p+1/b21-15+,24-23-,28-2-,32-20+,34-22+;;.
What are the key properties of CID 169131178?
CID 169131178 has a molecular weight of 998.29 g/mol, XLogP of 9.22, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169131178 is sourced from PubChem (CID 169131178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).