1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole

C42H28N2 — CID 164788730

About 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole

1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole (PubChem CID 164788730) has the molecular formula C42H28N2 and a molecular weight of 574.79 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
• PubChem CID: 164788730
• Molecular Formula: C42H28N2
• Molecular Weight: 574.79 g/mol
• Exact Mass: 574.31
• IUPAC Name: 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3c([2H])c([2H])c4c(c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3n4-c3ccc(-c4ccccc4)cc3)c([2H])c([2H])c1n2-c1ccccc1
• InChI: InChI=1S/C42H28N2/c1-3-11-29(12-4-1)30-19-23-34(24-20-30)44-40-18-10-8-16-36(40)38-28-32(22-26-42(38)44)31-21-25-41-37(27-31)35-15-7-9-17-39(35)43(41)33-13-5-2-6-14-33/h1-28H/i7D,8D,9D,10D,15D,16D,17D,18D,21D,22D,25D,26D,27D,28D
• InChIKey: PFCJGRHBQVDYQK-DQERHCCRSA-N
• XLogP: 11.21
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.79
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole?

The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole (CID 164788730) is 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole.

What is the SMILES notation for 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole?

The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3c([2H])c([2H])c4c(c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3n4-c3ccc(-c4ccccc4)cc3)c([2H])c([2H])c1n2-c1ccccc1.

What is the InChIKey of 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole?

The InChIKey is PFCJGRHBQVDYQK-DQERHCCRSA-N. The full InChI is InChI=1S/C42H28N2/c1-3-11-29(12-4-1)30-19-23-34(24-20-30)44-40-18-10-8-16-36(40)38-28-32(22-26-42(38)44)31-21-25-41-37(27-31)35-15-7-9-17-39(35)43(41)33-13-5-2-6-14-33/h1-28H/i7D,8D,9D,10D,15D,16D,17D,18D,21D,22D,25D,26D,27D,28D.

What are the key properties of 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole?

1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole has a molecular weight of 574.79 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 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-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole is sourced from PubChem (CID 164788730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).