4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C38H41N3S4 — CID 59827179

IUPAC4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCCn1c2cc(C)sc2c2sc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5c4=NC4(CCCC4)N=5)s3)cc21
InChIInChI=1S/C38H41N3S4/c1-4-5-6-7-8-9-12-21-41-28-22-25(3)43-36(28)37-29(41)23-33(45-37)32-18-17-31(44-32)27-15-14-26(30-16-13-24(2)42-30)34-35(27)40-38(39-34)19-10-11-20-38/h13-18,22-23H,4-12,19-21H2,1-3H3
InChIKeySPVWLXIBRDNSSX-UHFFFAOYSA-N
MW668.04 g/mol
LogP11.93
Rot. Bonds11

About 4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 59827179) has the molecular formula C38H41N3S4 and a molecular weight of 668.04 g/mol. Its IUPAC name is 4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID59827179
Molecular FormulaC38H41N3S4
Molecular Weight668.04 g/mol
Exact Mass667.22
IUPAC Name4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCCn1c2cc(C)sc2c2sc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5c4=NC4(CCCC4)N=5)s3)cc21
InChIInChI=1S/C38H41N3S4/c1-4-5-6-7-8-9-12-21-41-28-22-25(3)43-36(28)37-29(41)23-33(45-37)32-18-17-31(44-32)27-15-14-26(30-16-13-24(2)42-30)34-35(27)40-38(39-34)19-10-11-20-38/h13-18,22-23H,4-12,19-21H2,1-3H3
InChIKeySPVWLXIBRDNSSX-UHFFFAOYSA-N
XLogP11.93
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.04
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 59827179) is 4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCCCCn1c2cc(C)sc2c2sc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5c4=NC4(CCCC4)N=5)s3)cc21.
What is the InChIKey of 4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is SPVWLXIBRDNSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3S4/c1-4-5-6-7-8-9-12-21-41-28-22-25(3)43-36(28)37-29(41)23-33(45-37)32-18-17-31(44-32)27-15-14-26(30-16-13-24(2)42-30)34-35(27)40-38(39-34)19-10-11-20-38/h13-18,22-23H,4-12,19-21H2,1-3H3.
What are the key properties of 4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 668.04 g/mol, XLogP of 11.93, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 59827179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).