CID 169131166

C40H43Pb2S2+ — CID 169131166

IUPAC—
SMILESCC.CCc1cc(CC)cc(C2=C(/C=C/C(=C/C[Pb])c3ccccc3[SH2+])CCC/C2=C\C=C2/C=C([Pb])Sc3ccccc32)c1
InChIInChI=1S/C38H36S2.C2H6.2Pb/c1-4-27-24-28(5-2)26-33(25-27)38-31(20-18-29(6-3)34-14-7-9-16-36(34)39)12-11-13-32(38)21-19-30-22-23-40-37-17-10-8-15-35(30)37;1-2;;/h6-10,14-22,24-26,39H,3-5,11-13H2,1-2H3;1-2H3;;/p+1/b20-18+,29-6-,30-19+,32-21+;;;
InChIKeyADMLDYPIBBKZPD-CXFNSGMSSA-O
MW1002.32 g/mol
LogP10.50
Rot. Bonds8

About CID 169131166

CID 169131166 (PubChem CID 169131166) has the molecular formula C40H43Pb2S2+ and a molecular weight of 1002.32 g/mol.

Molecular Properties

Compound NameCID 169131166
PubChem CID169131166
Molecular FormulaC40H43Pb2S2+
Molecular Weight1002.32 g/mol
Exact Mass1003.23
IUPAC Name—
SMILESCC.CCc1cc(CC)cc(C2=C(/C=C/C(=C/C[Pb])c3ccccc3[SH2+])CCC/C2=C\C=C2/C=C([Pb])Sc3ccccc32)c1
InChIInChI=1S/C38H36S2.C2H6.2Pb/c1-4-27-24-28(5-2)26-33(25-27)38-31(20-18-29(6-3)34-14-7-9-16-36(34)39)12-11-13-32(38)21-19-30-22-23-40-37-17-10-8-15-35(30)37;1-2;;/h6-10,14-22,24-26,39H,3-5,11-13H2,1-2H3;1-2H3;;/p+1/b20-18+,29-6-,30-19+,32-21+;;;
InChIKeyADMLDYPIBBKZPD-CXFNSGMSSA-O
XLogP10.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.32
LogP ≤ 510.50
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 169131166?
The IUPAC name of CID 169131166 (CID 169131166) is not available.
What is the SMILES notation for CID 169131166?
The canonical SMILES for CID 169131166 is CC.CCc1cc(CC)cc(C2=C(/C=C/C(=C/C[Pb])c3ccccc3[SH2+])CCC/C2=C\C=C2/C=C([Pb])Sc3ccccc32)c1.
What is the InChIKey of CID 169131166?
The InChIKey is ADMLDYPIBBKZPD-CXFNSGMSSA-O. The full InChI is InChI=1S/C38H36S2.C2H6.2Pb/c1-4-27-24-28(5-2)26-33(25-27)38-31(20-18-29(6-3)34-14-7-9-16-36(34)39)12-11-13-32(38)21-19-30-22-23-40-37-17-10-8-15-35(30)37;1-2;;/h6-10,14-22,24-26,39H,3-5,11-13H2,1-2H3;1-2H3;;/p+1/b20-18+,29-6-,30-19+,32-21+;;;.
What are the key properties of CID 169131166?
CID 169131166 has a molecular weight of 1002.32 g/mol, XLogP of 10.50, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169131166 is sourced from PubChem (CID 169131166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).