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

C38H32N6 — CID 71539945

IUPAC1-pyridin-3-yl-9-[6-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole
SMILESc1cncc(-c2nccc3c4ccccc4n(CCCCCCn4c5ccccc5c5ccnc(-c6cccnc6)c54)c23)c1
InChIInChI=1S/C38H32N6/c1(7-23-43-33-15-5-3-13-29(33)31-17-21-41-35(37(31)43)27-11-9-19-39-25-27)2-8-24-44-34-16-6-4-14-30(34)32-18-22-42-36(38(32)44)28-12-10-20-40-26-28/h3-6,9-22,25-26H,1-2,7-8,23-24H2
InChIKeyQKLILTUAWBGWLI-UHFFFAOYSA-N
MW572.72 g/mol
LogP9.08
Rot. Bonds9

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

1-pyridin-3-yl-9-[6-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole (PubChem CID 71539945) has the molecular formula C38H32N6 and a molecular weight of 572.72 g/mol. Its IUPAC name is 1-pyridin-3-yl-9-[6-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-pyridin-3-yl-9-[6-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole
PubChem CID71539945
Molecular FormulaC38H32N6
Molecular Weight572.72 g/mol
Exact Mass572.27
IUPAC Name1-pyridin-3-yl-9-[6-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole
SMILESc1cncc(-c2nccc3c4ccccc4n(CCCCCCn4c5ccccc5c5ccnc(-c6cccnc6)c54)c23)c1
InChIInChI=1S/C38H32N6/c1(7-23-43-33-15-5-3-13-29(33)31-17-21-41-35(37(31)43)27-11-9-19-39-25-27)2-8-24-44-34-16-6-4-14-30(34)32-18-22-42-36(38(32)44)28-12-10-20-40-26-28/h3-6,9-22,25-26H,1-2,7-8,23-24H2
InChIKeyQKLILTUAWBGWLI-UHFFFAOYSA-N
XLogP9.08
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.72
LogP ≤ 59.08
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-pyridin-3-yl-9-[6-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole?
The IUPAC name of 1-pyridin-3-yl-9-[6-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole (CID 71539945) is 1-pyridin-3-yl-9-[6-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole.
What is the SMILES notation for 1-pyridin-3-yl-9-[6-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole?
The canonical SMILES for 1-pyridin-3-yl-9-[6-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole is c1cncc(-c2nccc3c4ccccc4n(CCCCCCn4c5ccccc5c5ccnc(-c6cccnc6)c54)c23)c1.
What is the InChIKey of 1-pyridin-3-yl-9-[6-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole?
The InChIKey is QKLILTUAWBGWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N6/c1(7-23-43-33-15-5-3-13-29(33)31-17-21-41-35(37(31)43)27-11-9-19-39-25-27)2-8-24-44-34-16-6-4-14-30(34)32-18-22-42-36(38(32)44)28-12-10-20-40-26-28/h3-6,9-22,25-26H,1-2,7-8,23-24H2.
What are the key properties of 1-pyridin-3-yl-9-[6-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole?
1-pyridin-3-yl-9-[6-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole has a molecular weight of 572.72 g/mol, XLogP of 9.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-9-[6-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole is sourced from PubChem (CID 71539945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).