1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-dibenzothiophen-3-ylcarbazol-3-yl)-9-(2,4,6-trideuteriophenyl)carbazole

C42H26N2S — CID 172512112

About 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-dibenzothiophen-3-ylcarbazol-3-yl)-9-(2,4,6-trideuteriophenyl)carbazole

1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-dibenzothiophen-3-ylcarbazol-3-yl)-9-(2,4,6-trideuteriophenyl)carbazole (PubChem CID 172512112) has the molecular formula C42H26N2S and a molecular weight of 607.85 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-dibenzothiophen-3-ylcarbazol-3-yl)-9-(2,4,6-trideuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-dibenzothiophen-3-ylcarbazol-3-yl)-9-(2,4,6-trideuteriophenyl)carbazole
• PubChem CID: 172512112
• Molecular Formula: C42H26N2S
• Molecular Weight: 607.85 g/mol
• Exact Mass: 607.29
• IUPAC Name: 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-dibenzothiophen-3-ylcarbazol-3-yl)-9-(2,4,6-trideuteriophenyl)carbazole
• SMILES: [2H]c1cc([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4c([2H])c([2H])c5c(c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4n5-c4ccc5c(c4)sc4ccccc45)c([2H])c([2H])c32)c([2H])c1
• InChI: InChI=1S/C42H26N2S/c1-2-10-29(11-3-1)43-37-15-7-4-12-31(37)35-24-27(18-22-39(35)43)28-19-23-40-36(25-28)32-13-5-8-16-38(32)44(40)30-20-21-34-33-14-6-9-17-41(33)45-42(34)26-30/h1-26H/i1D,4D,5D,7D,8D,10D,11D,12D,13D,15D,16D,18D,19D,22D,23D,24D,25D
• InChIKey: GPJVLIDMHKQKKE-BITDEGIVSA-N
• XLogP: 11.92
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.85
LogP ≤ 5	11.92
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-dibenzothiophen-3-ylcarbazol-3-yl)-9-(2,4,6-trideuteriophenyl)carbazole?

The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-dibenzothiophen-3-ylcarbazol-3-yl)-9-(2,4,6-trideuteriophenyl)carbazole (CID 172512112) is 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-dibenzothiophen-3-ylcarbazol-3-yl)-9-(2,4,6-trideuteriophenyl)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-dibenzothiophen-3-ylcarbazol-3-yl)-9-(2,4,6-trideuteriophenyl)carbazole?

The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-dibenzothiophen-3-ylcarbazol-3-yl)-9-(2,4,6-trideuteriophenyl)carbazole is [2H]c1cc([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4c([2H])c([2H])c5c(c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4n5-c4ccc5c(c4)sc4ccccc45)c([2H])c([2H])c32)c([2H])c1.

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

The InChIKey is GPJVLIDMHKQKKE-BITDEGIVSA-N. The full InChI is InChI=1S/C42H26N2S/c1-2-10-29(11-3-1)43-37-15-7-4-12-31(37)35-24-27(18-22-39(35)43)28-19-23-40-36(25-28)32-13-5-8-16-38(32)44(40)30-20-21-34-33-14-6-9-17-41(33)45-42(34)26-30/h1-26H/i1D,4D,5D,7D,8D,10D,11D,12D,13D,15D,16D,18D,19D,22D,23D,24D,25D.

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

1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-dibenzothiophen-3-ylcarbazol-3-yl)-9-(2,4,6-trideuteriophenyl)carbazole has a molecular weight of 607.85 g/mol, XLogP of 11.92, 3 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-dibenzothiophen-3-ylcarbazol-3-yl)-9-(2,4,6-trideuteriophenyl)carbazole is sourced from PubChem (CID 172512112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).