1-(2-methylthiophen-3-yl)-9-[6-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole

C38H34N4S2 — CID 71539198

IUPAC1-(2-methylthiophen-3-yl)-9-[6-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole
SMILESCc1sccc1-c1nccc2c3ccccc3n(CCCCCCn3c4ccccc4c4ccnc(-c5ccsc5C)c43)c12
InChIInChI=1S/C38H34N4S2/c1-25-27(17-23-43-25)35-37-31(15-19-39-35)29-11-5-7-13-33(29)41(37)21-9-3-4-10-22-42-34-14-8-6-12-30(34)32-16-20-40-36(38(32)42)28-18-24-44-26(28)2/h5-8,11-20,23-24H,3-4,9-10,21-22H2,1-2H3
InChIKeyQRWFQVKODXCFHI-UHFFFAOYSA-N
MW610.85 g/mol
LogP11.03
Rot. Bonds9

About 1-(2-methylthiophen-3-yl)-9-[6-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole

1-(2-methylthiophen-3-yl)-9-[6-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole (PubChem CID 71539198) has the molecular formula C38H34N4S2 and a molecular weight of 610.85 g/mol. Its IUPAC name is 1-(2-methylthiophen-3-yl)-9-[6-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2-methylthiophen-3-yl)-9-[6-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole
PubChem CID71539198
Molecular FormulaC38H34N4S2
Molecular Weight610.85 g/mol
Exact Mass610.22
IUPAC Name1-(2-methylthiophen-3-yl)-9-[6-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole
SMILESCc1sccc1-c1nccc2c3ccccc3n(CCCCCCn3c4ccccc4c4ccnc(-c5ccsc5C)c43)c12
InChIInChI=1S/C38H34N4S2/c1-25-27(17-23-43-25)35-37-31(15-19-39-35)29-11-5-7-13-33(29)41(37)21-9-3-4-10-22-42-34-14-8-6-12-30(34)32-16-20-40-36(38(32)42)28-18-24-44-26(28)2/h5-8,11-20,23-24H,3-4,9-10,21-22H2,1-2H3
InChIKeyQRWFQVKODXCFHI-UHFFFAOYSA-N
XLogP11.03
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.85
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylthiophen-3-yl)-9-[6-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole?
The IUPAC name of 1-(2-methylthiophen-3-yl)-9-[6-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole (CID 71539198) is 1-(2-methylthiophen-3-yl)-9-[6-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole.
What is the SMILES notation for 1-(2-methylthiophen-3-yl)-9-[6-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole?
The canonical SMILES for 1-(2-methylthiophen-3-yl)-9-[6-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole is Cc1sccc1-c1nccc2c3ccccc3n(CCCCCCn3c4ccccc4c4ccnc(-c5ccsc5C)c43)c12.
What is the InChIKey of 1-(2-methylthiophen-3-yl)-9-[6-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole?
The InChIKey is QRWFQVKODXCFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4S2/c1-25-27(17-23-43-25)35-37-31(15-19-39-35)29-11-5-7-13-33(29)41(37)21-9-3-4-10-22-42-34-14-8-6-12-30(34)32-16-20-40-36(38(32)42)28-18-24-44-26(28)2/h5-8,11-20,23-24H,3-4,9-10,21-22H2,1-2H3.
What are the key properties of 1-(2-methylthiophen-3-yl)-9-[6-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole?
1-(2-methylthiophen-3-yl)-9-[6-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole has a molecular weight of 610.85 g/mol, XLogP of 11.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylthiophen-3-yl)-9-[6-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole is sourced from PubChem (CID 71539198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).