CID 169131140

C38H39N2Pb2S2+ — CID 169131140

IUPAC—
SMILESCN(C)c1ccc(C(=C\C[Pb])/C=C/C2=C(c3ccccc3)/C(=C/C=C3\C=C([Pb])Sc4cc(N(C)C)ccc43)CCC2)c([SH2+])c1
InChIInChI=1S/C38H38N2S2.2Pb/c1-6-27(34-21-19-32(39(2)3)25-36(34)41)15-17-30-13-10-14-31(38(30)29-11-8-7-9-12-29)18-16-28-23-24-42-37-26-33(40(4)5)20-22-35(28)37;;/h6-9,11-12,15-23,25-26,41H,1,10,13-14H2,2-5H3;;/p+1/b17-15+,27-6-,28-16+,31-18+;;
InChIKeySYOHQGDKOHQPKY-GFXNLRSTSA-O
MW1002.28 g/mol
LogP8.48
Rot. Bonds8

About CID 169131140

CID 169131140 (PubChem CID 169131140) has the molecular formula C38H39N2Pb2S2+ and a molecular weight of 1002.28 g/mol.

Molecular Properties

Compound NameCID 169131140
PubChem CID169131140
Molecular FormulaC38H39N2Pb2S2+
Molecular Weight1002.28 g/mol
Exact Mass1003.21
IUPAC Name—
SMILESCN(C)c1ccc(C(=C\C[Pb])/C=C/C2=C(c3ccccc3)/C(=C/C=C3\C=C([Pb])Sc4cc(N(C)C)ccc43)CCC2)c([SH2+])c1
InChIInChI=1S/C38H38N2S2.2Pb/c1-6-27(34-21-19-32(39(2)3)25-36(34)41)15-17-30-13-10-14-31(38(30)29-11-8-7-9-12-29)18-16-28-23-24-42-37-26-33(40(4)5)20-22-35(28)37;;/h6-9,11-12,15-23,25-26,41H,1,10,13-14H2,2-5H3;;/p+1/b17-15+,27-6-,28-16+,31-18+;;
InChIKeySYOHQGDKOHQPKY-GFXNLRSTSA-O
XLogP8.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.28
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 169131140?
The IUPAC name of CID 169131140 (CID 169131140) is not available.
What is the SMILES notation for CID 169131140?
The canonical SMILES for CID 169131140 is CN(C)c1ccc(C(=C\C[Pb])/C=C/C2=C(c3ccccc3)/C(=C/C=C3\C=C([Pb])Sc4cc(N(C)C)ccc43)CCC2)c([SH2+])c1.
What is the InChIKey of CID 169131140?
The InChIKey is SYOHQGDKOHQPKY-GFXNLRSTSA-O. The full InChI is InChI=1S/C38H38N2S2.2Pb/c1-6-27(34-21-19-32(39(2)3)25-36(34)41)15-17-30-13-10-14-31(38(30)29-11-8-7-9-12-29)18-16-28-23-24-42-37-26-33(40(4)5)20-22-35(28)37;;/h6-9,11-12,15-23,25-26,41H,1,10,13-14H2,2-5H3;;/p+1/b17-15+,27-6-,28-16+,31-18+;;.
What are the key properties of CID 169131140?
CID 169131140 has a molecular weight of 1002.28 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169131140 is sourced from PubChem (CID 169131140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).