1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-[1,4,7,8,9-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole

C54H34N2S — CID 176854252

About 1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-[1,4,7,8,9-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole

1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-[1,4,7,8,9-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole (PubChem CID 176854252) has the molecular formula C54H34N2S and a molecular weight of 767.09 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-[1,4,7,8,9-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-[1,4,7,8,9-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole
• PubChem CID: 176854252
• Molecular Formula: C54H34N2S
• Molecular Weight: 767.09 g/mol
• Exact Mass: 766.39
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-[1,4,7,8,9-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c2sc2c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c(-c6c([2H])c([2H])c7c8c([2H])c([2H])c([2H])c([2H])c8n(-c8cccc(-c9ccccc9)c8)c7c6[2H])c([2H])c([2H])c54)cc([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C54H34N2S/c1-3-13-35(14-4-1)37-17-11-18-40(31-37)56-49-23-9-7-19-43(49)45-28-25-39(33-52(45)56)38-26-30-51-48(32-38)44-20-8-10-24-50(44)55(51)41-27-29-46-47-22-12-21-42(36-15-5-2-6-16-36)54(47)57-53(46)34-41/h1-34H/i2D,5D,6D,7D,8D,9D,10D,12D,15D,16D,19D,20D,21D,22D,23D,24D,25D,26D,28D,29D,30D,32D,33D,34D
• InChIKey: HCVQEJCBWZCAAU-MLEGRISBSA-N
• XLogP: 15.25
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.09
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-[1,4,7,8,9-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-[1,4,7,8,9-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole (CID 176854252) is 1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-[1,4,7,8,9-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole.

What is the SMILES notation for 1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-[1,4,7,8,9-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole?

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-[1,4,7,8,9-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c2sc2c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c(-c6c([2H])c([2H])c7c8c([2H])c([2H])c([2H])c([2H])c8n(-c8cccc(-c9ccccc9)c8)c7c6[2H])c([2H])c([2H])c54)cc([2H])c23)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-[1,4,7,8,9-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole?

The InChIKey is HCVQEJCBWZCAAU-MLEGRISBSA-N. The full InChI is InChI=1S/C54H34N2S/c1-3-13-35(14-4-1)37-17-11-18-40(31-37)56-49-23-9-7-19-43(49)45-28-25-39(33-52(45)56)38-26-30-51-48(32-38)44-20-8-10-24-50(44)55(51)41-27-29-46-47-22-12-21-42(36-15-5-2-6-16-36)54(47)57-53(46)34-41/h1-34H/i2D,5D,6D,7D,8D,9D,10D,12D,15D,16D,19D,20D,21D,22D,23D,24D,25D,26D,28D,29D,30D,32D,33D,34D.

What are the key properties of 1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-[1,4,7,8,9-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole?

1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-[1,4,7,8,9-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole has a molecular weight of 767.09 g/mol, XLogP of 15.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-[1,4,7,8,9-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole is sourced from PubChem (CID 176854252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).