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

C48H31N3 — CID 177280538

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

1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,5,6,7,8-heptadeuterio-9-phenylcarbazol-4-yl)-9-(1,2,3,6,7,8-hexadeuterio-9-phenylcarbazol-4-yl)carbazole (PubChem CID 177280538) has the molecular formula C48H31N3 and a molecular weight of 669.92 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,5,6,7,8-heptadeuterio-9-phenylcarbazol-4-yl)-9-(1,2,3,6,7,8-hexadeuterio-9-phenylcarbazol-4-yl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,5,6,7,8-heptadeuterio-9-phenylcarbazol-4-yl)-9-(1,2,3,6,7,8-hexadeuterio-9-phenylcarbazol-4-yl)carbazole
• PubChem CID: 177280538
• Molecular Formula: C48H31N3
• Molecular Weight: 669.92 g/mol
• Exact Mass: 669.38
• IUPAC Name: 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,5,6,7,8-heptadeuterio-9-phenylcarbazol-4-yl)-9-(1,2,3,6,7,8-hexadeuterio-9-phenylcarbazol-4-yl)carbazole
• SMILES: [2H]c1cc2c3c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c(-c6c([2H])c([2H])c([2H])c7c6c6c([2H])c([2H])c([2H])c([2H])c6n7-c6ccccc6)c([2H])c([2H])c54)c([2H])c([2H])c([2H])c3n(-c3ccccc3)c2c([2H])c1[2H]
• InChI: InChI=1S/C48H31N3/c1-3-15-33(16-4-1)49-41-24-11-8-20-37(41)47-35(22-13-26-44(47)49)32-29-30-43-39(31-32)36-19-7-10-23-40(36)51(43)46-28-14-27-45-48(46)38-21-9-12-25-42(38)50(45)34-17-5-2-6-18-34/h1-31H/i7D,8D,9D,10D,11D,12D,13D,14D,19D,20D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D
• InChIKey: ZACKFQSQHWAVDA-DKWAOREGSA-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	669.92
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-(1,2,3,5,6,7,8-heptadeuterio-9-phenylcarbazol-4-yl)-9-(1,2,3,6,7,8-hexadeuterio-9-phenylcarbazol-4-yl)carbazole?

The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,5,6,7,8-heptadeuterio-9-phenylcarbazol-4-yl)-9-(1,2,3,6,7,8-hexadeuterio-9-phenylcarbazol-4-yl)carbazole (CID 177280538) is 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,5,6,7,8-heptadeuterio-9-phenylcarbazol-4-yl)-9-(1,2,3,6,7,8-hexadeuterio-9-phenylcarbazol-4-yl)carbazole.

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

The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,5,6,7,8-heptadeuterio-9-phenylcarbazol-4-yl)-9-(1,2,3,6,7,8-hexadeuterio-9-phenylcarbazol-4-yl)carbazole is [2H]c1cc2c3c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c(-c6c([2H])c([2H])c([2H])c7c6c6c([2H])c([2H])c([2H])c([2H])c6n7-c6ccccc6)c([2H])c([2H])c54)c([2H])c([2H])c([2H])c3n(-c3ccccc3)c2c([2H])c1[2H].

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

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

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

1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,5,6,7,8-heptadeuterio-9-phenylcarbazol-4-yl)-9-(1,2,3,6,7,8-hexadeuterio-9-phenylcarbazol-4-yl)carbazole has a molecular weight of 669.92 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-(1,2,3,5,6,7,8-heptadeuterio-9-phenylcarbazol-4-yl)-9-(1,2,3,6,7,8-hexadeuterio-9-phenylcarbazol-4-yl)carbazole is sourced from PubChem (CID 177280538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).