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

C36H30N4S2 — CID 71539239

IUPAC1-thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole
SMILESc1ccc2c(c1)c1ccnc(-c3ccsc3)c1n2CCCCCCn1c2ccccc2c2ccnc(-c3ccsc3)c21
InChIInChI=1S/C36H30N4S2/c1(7-19-39-31-11-5-3-9-27(31)29-13-17-37-33(35(29)39)25-15-21-41-23-25)2-8-20-40-32-12-6-4-10-28(32)30-14-18-38-34(36(30)40)26-16-22-42-24-26/h3-6,9-18,21-24H,1-2,7-8,19-20H2
InChIKeyAPXUAVOZOXJUAT-UHFFFAOYSA-N
MW582.80 g/mol
LogP10.41
Rot. Bonds9

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

1-thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole (PubChem CID 71539239) has the molecular formula C36H30N4S2 and a molecular weight of 582.80 g/mol. Its IUPAC name is 1-thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole
PubChem CID71539239
Molecular FormulaC36H30N4S2
Molecular Weight582.80 g/mol
Exact Mass582.19
IUPAC Name1-thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole
SMILESc1ccc2c(c1)c1ccnc(-c3ccsc3)c1n2CCCCCCn1c2ccccc2c2ccnc(-c3ccsc3)c21
InChIInChI=1S/C36H30N4S2/c1(7-19-39-31-11-5-3-9-27(31)29-13-17-37-33(35(29)39)25-15-21-41-23-25)2-8-20-40-32-12-6-4-10-28(32)30-14-18-38-34(36(30)40)26-16-22-42-24-26/h3-6,9-18,21-24H,1-2,7-8,19-20H2
InChIKeyAPXUAVOZOXJUAT-UHFFFAOYSA-N
XLogP10.41
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.80
LogP ≤ 510.41
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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Related Compounds

dimethyl(2-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}ethyl)amine
CID 5329362
1-[2-(piperidin-1-yl)ethyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329363
3-(5-Thien-3-ylpyridin-3-yl)-1Hindole 3d
CID 5329364
1-[3-(piperidin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329365
1-[3-(4-methylpiperazin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329366
dimethyl(3-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}propyl)amine
CID 5329367
3-(5-Thien-3-ylpyridin-3-yl)-1Hindole 3h
CID 5329368
2-Methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide
CID 46223338
9-[9-(beta-Carboline-9-yl)nonyl]-beta-carboline
CID 46223113
9-[5-(beta-Carboline-9-yl)pentyl]-beta-carboline
CID 46223112
2-Methyl-9-[9-(2-methyl-beta-carboline-9-yl)nonyl]-beta-carboline-2-ium diiodide
CID 46223339
1-methyl-3-[(1-methyl-1H-indol-3-yl)(thien-2-yl)methyl]-1H-indole
CID 5087383

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole?
The IUPAC name of 1-thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole (CID 71539239) is 1-thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole.
What is the SMILES notation for 1-thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole?
The canonical SMILES for 1-thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole is c1ccc2c(c1)c1ccnc(-c3ccsc3)c1n2CCCCCCn1c2ccccc2c2ccnc(-c3ccsc3)c21.
What is the InChIKey of 1-thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole?
The InChIKey is APXUAVOZOXJUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4S2/c1(7-19-39-31-11-5-3-9-27(31)29-13-17-37-33(35(29)39)25-15-21-41-23-25)2-8-20-40-32-12-6-4-10-28(32)30-14-18-38-34(36(30)40)26-16-22-42-24-26/h3-6,9-18,21-24H,1-2,7-8,19-20H2.
What are the key properties of 1-thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole?
1-thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole has a molecular weight of 582.80 g/mol, XLogP of 10.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole is sourced from PubChem (CID 71539239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).