5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole

C36H28N4 — CID 144748457

About 5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole

5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole (PubChem CID 144748457) has the molecular formula C36H28N4 and a molecular weight of 516.65 g/mol. Its IUPAC name is 5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole
• PubChem CID: 144748457
• Molecular Formula: C36H28N4
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.23
• IUPAC Name: 5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole
• SMILES: Cc1cc(-n2c3ccccc3c3cnccc32)ccc1C1C=CC(n2c3ccccc3c3cnccc32)=CC1C
• InChI: InChI=1S/C36H28N4/c1-23-19-25(39-33-9-5-3-7-29(33)31-21-37-17-15-35(31)39)11-13-27(23)28-14-12-26(20-24(28)2)40-34-10-6-4-8-30(34)32-22-38-18-16-36(32)40/h3-23,27H,1-2H3
• InChIKey: YPXKOBJINBZJQX-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole?

The IUPAC name of 5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole (CID 144748457) is 5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole.

What is the SMILES notation for 5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole?

The canonical SMILES for 5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole is Cc1cc(-n2c3ccccc3c3cnccc32)ccc1C1C=CC(n2c3ccccc3c3cnccc32)=CC1C.

What is the InChIKey of 5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole?

The InChIKey is YPXKOBJINBZJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4/c1-23-19-25(39-33-9-5-3-7-29(33)31-21-37-17-15-35(31)39)11-13-27(23)28-14-12-26(20-24(28)2)40-34-10-6-4-8-30(34)32-22-38-18-16-36(32)40/h3-23,27H,1-2H3.

What are the key properties of 5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole?

5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole has a molecular weight of 516.65 g/mol, XLogP of 8.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole is sourced from PubChem (CID 144748457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).