9-[4-[[6-[5-[(6-methyl-4-pyrido[3,4-b]indol-9-ylcyclohexa-1,3-dien-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]phenyl]pyrido[3,4-b]indole

C47H36N6 — CID 163746425

About 9-[4-[[6-[5-[(6-methyl-4-pyrido[3,4-b]indol-9-ylcyclohexa-1,3-dien-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]phenyl]pyrido[3,4-b]indole

9-[4-[[6-[5-[(6-methyl-4-pyrido[3,4-b]indol-9-ylcyclohexa-1,3-dien-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]phenyl]pyrido[3,4-b]indole (PubChem CID 163746425) has the molecular formula C47H36N6 and a molecular weight of 684.85 g/mol. Its IUPAC name is 9-[4-[[6-[5-[(6-methyl-4-pyrido[3,4-b]indol-9-ylcyclohexa-1,3-dien-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]phenyl]pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-[4-[[6-[5-[(6-methyl-4-pyrido[3,4-b]indol-9-ylcyclohexa-1,3-dien-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]phenyl]pyrido[3,4-b]indole
• PubChem CID: 163746425
• Molecular Formula: C47H36N6
• Molecular Weight: 684.85 g/mol
• Exact Mass: 684.30
• IUPAC Name: 9-[4-[[6-[5-[(6-methyl-4-pyrido[3,4-b]indol-9-ylcyclohexa-1,3-dien-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]phenyl]pyrido[3,4-b]indole
• SMILES: CC1CC(n2c3ccccc3c3ccncc32)=CC=C1Cc1ccc(-c2ccc(Cc3ccc(-n4c5ccccc5c5ccncc54)cc3)cn2)nc1
• InChI: InChI=1S/C47H36N6/c1-31-24-37(53-45-9-5-3-7-39(45)41-21-23-49-30-47(41)53)17-14-35(31)26-34-13-19-43(51-28-34)42-18-12-33(27-50-42)25-32-10-15-36(16-11-32)52-44-8-4-2-6-38(44)40-20-22-48-29-46(40)52/h2-23,27-31H,24-26H2,1H3
• InChIKey: LMGYRXJAZFWBIB-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.85
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[4-[[6-[5-[(6-methyl-4-pyrido[3,4-b]indol-9-ylcyclohexa-1,3-dien-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]phenyl]pyrido[3,4-b]indole?

The IUPAC name of 9-[4-[[6-[5-[(6-methyl-4-pyrido[3,4-b]indol-9-ylcyclohexa-1,3-dien-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]phenyl]pyrido[3,4-b]indole (CID 163746425) is 9-[4-[[6-[5-[(6-methyl-4-pyrido[3,4-b]indol-9-ylcyclohexa-1,3-dien-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]phenyl]pyrido[3,4-b]indole.

What is the SMILES notation for 9-[4-[[6-[5-[(6-methyl-4-pyrido[3,4-b]indol-9-ylcyclohexa-1,3-dien-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]phenyl]pyrido[3,4-b]indole?

The canonical SMILES for 9-[4-[[6-[5-[(6-methyl-4-pyrido[3,4-b]indol-9-ylcyclohexa-1,3-dien-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]phenyl]pyrido[3,4-b]indole is CC1CC(n2c3ccccc3c3ccncc32)=CC=C1Cc1ccc(-c2ccc(Cc3ccc(-n4c5ccccc5c5ccncc54)cc3)cn2)nc1.

What is the InChIKey of 9-[4-[[6-[5-[(6-methyl-4-pyrido[3,4-b]indol-9-ylcyclohexa-1,3-dien-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]phenyl]pyrido[3,4-b]indole?

The InChIKey is LMGYRXJAZFWBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N6/c1-31-24-37(53-45-9-5-3-7-39(45)41-21-23-49-30-47(41)53)17-14-35(31)26-34-13-19-43(51-28-34)42-18-12-33(27-50-42)25-32-10-15-36(16-11-32)52-44-8-4-2-6-38(44)40-20-22-48-29-46(40)52/h2-23,27-31H,24-26H2,1H3.

What are the key properties of 9-[4-[[6-[5-[(6-methyl-4-pyrido[3,4-b]indol-9-ylcyclohexa-1,3-dien-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]phenyl]pyrido[3,4-b]indole?

9-[4-[[6-[5-[(6-methyl-4-pyrido[3,4-b]indol-9-ylcyclohexa-1,3-dien-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]phenyl]pyrido[3,4-b]indole has a molecular weight of 684.85 g/mol, XLogP of 10.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[[6-[5-[(6-methyl-4-pyrido[3,4-b]indol-9-ylcyclohexa-1,3-dien-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]phenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 163746425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).