9-(6-pyrido[3,4-b]indol-9-ylhexyl)pyrido[3,4-b]indole

C28H26N4 — CID 71539192

IUPAC9-(6-pyrido[3,4-b]indol-9-ylhexyl)pyrido[3,4-b]indole
SMILESc1ccc2c(c1)c1ccncc1n2CCCCCCn1c2ccccc2c2ccncc21
InChIInChI=1S/C28H26N4/c1(7-17-31-25-11-5-3-9-21(25)23-13-15-29-19-27(23)31)2-8-18-32-26-12-6-4-10-22(26)24-14-16-30-20-28(24)32/h3-6,9-16,19-20H,1-2,7-8,17-18H2
InChIKeyXJQSDBMSLZFDNA-UHFFFAOYSA-N
MW418.54 g/mol
LogP6.95
Rot. Bonds7

About 9-(6-pyrido[3,4-b]indol-9-ylhexyl)pyrido[3,4-b]indole

9-(6-pyrido[3,4-b]indol-9-ylhexyl)pyrido[3,4-b]indole (PubChem CID 71539192) has the molecular formula C28H26N4 and a molecular weight of 418.54 g/mol. Its IUPAC name is 9-(6-pyrido[3,4-b]indol-9-ylhexyl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-(6-pyrido[3,4-b]indol-9-ylhexyl)pyrido[3,4-b]indole
PubChem CID71539192
Molecular FormulaC28H26N4
Molecular Weight418.54 g/mol
Exact Mass418.22
IUPAC Name9-(6-pyrido[3,4-b]indol-9-ylhexyl)pyrido[3,4-b]indole
SMILESc1ccc2c(c1)c1ccncc1n2CCCCCCn1c2ccccc2c2ccncc21
InChIInChI=1S/C28H26N4/c1(7-17-31-25-11-5-3-9-21(25)23-13-15-29-19-27(23)31)2-8-18-32-26-12-6-4-10-22(26)24-14-16-30-20-28(24)32/h3-6,9-16,19-20H,1-2,7-8,17-18H2
InChIKeyXJQSDBMSLZFDNA-UHFFFAOYSA-N
XLogP6.95
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 9-(6-pyrido[3,4-b]indol-9-ylhexyl)pyrido[3,4-b]indole?
The IUPAC name of 9-(6-pyrido[3,4-b]indol-9-ylhexyl)pyrido[3,4-b]indole (CID 71539192) is 9-(6-pyrido[3,4-b]indol-9-ylhexyl)pyrido[3,4-b]indole.
What is the SMILES notation for 9-(6-pyrido[3,4-b]indol-9-ylhexyl)pyrido[3,4-b]indole?
The canonical SMILES for 9-(6-pyrido[3,4-b]indol-9-ylhexyl)pyrido[3,4-b]indole is c1ccc2c(c1)c1ccncc1n2CCCCCCn1c2ccccc2c2ccncc21.
What is the InChIKey of 9-(6-pyrido[3,4-b]indol-9-ylhexyl)pyrido[3,4-b]indole?
The InChIKey is XJQSDBMSLZFDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4/c1(7-17-31-25-11-5-3-9-21(25)23-13-15-29-19-27(23)31)2-8-18-32-26-12-6-4-10-22(26)24-14-16-30-20-28(24)32/h3-6,9-16,19-20H,1-2,7-8,17-18H2.
What are the key properties of 9-(6-pyrido[3,4-b]indol-9-ylhexyl)pyrido[3,4-b]indole?
9-(6-pyrido[3,4-b]indol-9-ylhexyl)pyrido[3,4-b]indole has a molecular weight of 418.54 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-pyrido[3,4-b]indol-9-ylhexyl)pyrido[3,4-b]indole is sourced from PubChem (CID 71539192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).