9-[3-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-3-(1,2,3,4-tetradeuteriocarbazol-9-yl)pyrido[2,3-b]indole

C47H30N4 — CID 162702802

About 9-[3-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-3-(1,2,3,4-tetradeuteriocarbazol-9-yl)pyrido[2,3-b]indole

9-[3-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-3-(1,2,3,4-tetradeuteriocarbazol-9-yl)pyrido[2,3-b]indole (PubChem CID 162702802) has the molecular formula C47H30N4 and a molecular weight of 662.86 g/mol. Its IUPAC name is 9-[3-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-3-(1,2,3,4-tetradeuteriocarbazol-9-yl)pyrido[2,3-b]indole.

Molecular Properties

• Compound Name: 9-[3-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-3-(1,2,3,4-tetradeuteriocarbazol-9-yl)pyrido[2,3-b]indole
• PubChem CID: 162702802
• Molecular Formula: C47H30N4
• Molecular Weight: 662.86 g/mol
• Exact Mass: 662.32
• IUPAC Name: 9-[3-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-3-(1,2,3,4-tetradeuteriocarbazol-9-yl)pyrido[2,3-b]indole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cnc2c(c1)c1ccccc1n2-c1cccc(-c2ccccc2-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1
• InChI: InChI=1S/C47H30N4/c1-7-22-41(51-45-26-11-4-19-37(45)38-20-5-12-27-46(38)51)34(16-1)31-14-13-15-32(28-31)50-44-25-10-6-21-39(44)40-29-33(30-48-47(40)50)49-42-23-8-2-17-35(42)36-18-3-9-24-43(36)49/h1-30H/i2D,4D,5D,8D,11D,12D,17D,19D,20D,23D,26D,27D
• InChIKey: KXOHVEAHLJRFEA-FMABDNOZSA-N
• XLogP: 12.04
• TPSA: 27.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.86
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-3-(1,2,3,4-tetradeuteriocarbazol-9-yl)pyrido[2,3-b]indole?

The IUPAC name of 9-[3-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-3-(1,2,3,4-tetradeuteriocarbazol-9-yl)pyrido[2,3-b]indole (CID 162702802) is 9-[3-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-3-(1,2,3,4-tetradeuteriocarbazol-9-yl)pyrido[2,3-b]indole.

What is the SMILES notation for 9-[3-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-3-(1,2,3,4-tetradeuteriocarbazol-9-yl)pyrido[2,3-b]indole?

The canonical SMILES for 9-[3-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-3-(1,2,3,4-tetradeuteriocarbazol-9-yl)pyrido[2,3-b]indole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cnc2c(c1)c1ccccc1n2-c1cccc(-c2ccccc2-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1.

What is the InChIKey of 9-[3-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-3-(1,2,3,4-tetradeuteriocarbazol-9-yl)pyrido[2,3-b]indole?

The InChIKey is KXOHVEAHLJRFEA-FMABDNOZSA-N. The full InChI is InChI=1S/C47H30N4/c1-7-22-41(51-45-26-11-4-19-37(45)38-20-5-12-27-46(38)51)34(16-1)31-14-13-15-32(28-31)50-44-25-10-6-21-39(44)40-29-33(30-48-47(40)50)49-42-23-8-2-17-35(42)36-18-3-9-24-43(36)49/h1-30H/i2D,4D,5D,8D,11D,12D,17D,19D,20D,23D,26D,27D.

What are the key properties of 9-[3-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-3-(1,2,3,4-tetradeuteriocarbazol-9-yl)pyrido[2,3-b]indole?

9-[3-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-3-(1,2,3,4-tetradeuteriocarbazol-9-yl)pyrido[2,3-b]indole has a molecular weight of 662.86 g/mol, XLogP of 12.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-3-(1,2,3,4-tetradeuteriocarbazol-9-yl)pyrido[2,3-b]indole is sourced from PubChem (CID 162702802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).