1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(6-deuterio-9-phenylcarbazol-4-yl)carbazol-3-yl]-9-phenylcarbazole

C48H31N3 — CID 167377811

About 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(6-deuterio-9-phenylcarbazol-4-yl)carbazol-3-yl]-9-phenylcarbazole

1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(6-deuterio-9-phenylcarbazol-4-yl)carbazol-3-yl]-9-phenylcarbazole (PubChem CID 167377811) has the molecular formula C48H31N3 and a molecular weight of 664.89 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(6-deuterio-9-phenylcarbazol-4-yl)carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(6-deuterio-9-phenylcarbazol-4-yl)carbazol-3-yl]-9-phenylcarbazole
• PubChem CID: 167377811
• Molecular Formula: C48H31N3
• Molecular Weight: 664.89 g/mol
• Exact Mass: 664.35
• IUPAC Name: 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(6-deuterio-9-phenylcarbazol-4-yl)carbazol-3-yl]-9-phenylcarbazole
• SMILES: [2H]c1ccc2c(c1)c1c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(-c5c([2H])c([2H])c6c(c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5n6-c5ccccc5)c([2H])c([2H])c43)cccc1n2-c1ccccc1
• InChI: InChI=1S/C48H31N3/c1-3-14-34(15-4-1)49-41-21-10-7-18-36(41)39-30-32(26-28-44(39)49)33-27-29-45-40(31-33)37-19-8-11-22-42(37)51(45)47-25-13-24-46-48(47)38-20-9-12-23-43(38)50(46)35-16-5-2-6-17-35/h1-31H/i7D,8D,9D,10D,11D,18D,19D,21D,22D,26D,27D,28D,29D,30D,31D
• InChIKey: RENPOQKTJHLLDO-BHUHCPQQSA-N
• XLogP: 12.64
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.89
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(6-deuterio-9-phenylcarbazol-4-yl)carbazol-3-yl]-9-phenylcarbazole?

The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(6-deuterio-9-phenylcarbazol-4-yl)carbazol-3-yl]-9-phenylcarbazole (CID 167377811) is 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(6-deuterio-9-phenylcarbazol-4-yl)carbazol-3-yl]-9-phenylcarbazole.

What is the SMILES notation for 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(6-deuterio-9-phenylcarbazol-4-yl)carbazol-3-yl]-9-phenylcarbazole?

The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(6-deuterio-9-phenylcarbazol-4-yl)carbazol-3-yl]-9-phenylcarbazole is [2H]c1ccc2c(c1)c1c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(-c5c([2H])c([2H])c6c(c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5n6-c5ccccc5)c([2H])c([2H])c43)cccc1n2-c1ccccc1.

What is the InChIKey of 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(6-deuterio-9-phenylcarbazol-4-yl)carbazol-3-yl]-9-phenylcarbazole?

The InChIKey is RENPOQKTJHLLDO-BHUHCPQQSA-N. The full InChI is InChI=1S/C48H31N3/c1-3-14-34(15-4-1)49-41-21-10-7-18-36(41)39-30-32(26-28-44(39)49)33-27-29-45-40(31-33)37-19-8-11-22-42(37)51(45)47-25-13-24-46-48(47)38-20-9-12-23-43(38)50(46)35-16-5-2-6-17-35/h1-31H/i7D,8D,9D,10D,11D,18D,19D,21D,22D,26D,27D,28D,29D,30D,31D.

What are the key properties of 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(6-deuterio-9-phenylcarbazol-4-yl)carbazol-3-yl]-9-phenylcarbazole?

1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(6-deuterio-9-phenylcarbazol-4-yl)carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 664.89 g/mol, XLogP of 12.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(6-deuterio-9-phenylcarbazol-4-yl)carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 167377811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).