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

C60H40N2 — CID 169012084

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

1,2,3,4,5,7,8-heptadeuterio-9-[4-(4-phenylphenyl)phenyl]-6-[5-phenyl-9-(3-phenylphenyl)carbazol-3-yl]carbazole (PubChem CID 169012084) has the molecular formula C60H40N2 and a molecular weight of 796.04 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-9-[4-(4-phenylphenyl)phenyl]-6-[5-phenyl-9-(3-phenylphenyl)carbazol-3-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,7,8-heptadeuterio-9-[4-(4-phenylphenyl)phenyl]-6-[5-phenyl-9-(3-phenylphenyl)carbazol-3-yl]carbazole
• PubChem CID: 169012084
• Molecular Formula: C60H40N2
• Molecular Weight: 796.04 g/mol
• Exact Mass: 795.36
• IUPAC Name: 1,2,3,4,5,7,8-heptadeuterio-9-[4-(4-phenylphenyl)phenyl]-6-[5-phenyl-9-(3-phenylphenyl)carbazol-3-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3cccc(-c4ccccc4)c3)c([2H])c([2H])c1n2-c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C60H40N2/c1-4-14-41(15-5-1)43-26-28-44(29-27-43)45-30-34-50(35-31-45)61-56-24-11-10-22-53(56)54-39-48(32-36-57(54)61)49-33-37-58-55(40-49)60-52(46-18-8-3-9-19-46)23-13-25-59(60)62(58)51-21-12-20-47(38-51)42-16-6-2-7-17-42/h1-40H/i10D,11D,22D,24D,32D,36D,39D
• InChIKey: AEAFFTYYOADHGI-UWYFKHQBSA-N
• XLogP: 16.22
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.04
LogP ≤ 5	16.22
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-9-[4-(4-phenylphenyl)phenyl]-6-[5-phenyl-9-(3-phenylphenyl)carbazol-3-yl]carbazole?

The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-9-[4-(4-phenylphenyl)phenyl]-6-[5-phenyl-9-(3-phenylphenyl)carbazol-3-yl]carbazole (CID 169012084) is 1,2,3,4,5,7,8-heptadeuterio-9-[4-(4-phenylphenyl)phenyl]-6-[5-phenyl-9-(3-phenylphenyl)carbazol-3-yl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-9-[4-(4-phenylphenyl)phenyl]-6-[5-phenyl-9-(3-phenylphenyl)carbazol-3-yl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3cccc(-c4ccccc4)c3)c([2H])c([2H])c1n2-c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.

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

The InChIKey is AEAFFTYYOADHGI-UWYFKHQBSA-N. The full InChI is InChI=1S/C60H40N2/c1-4-14-41(15-5-1)43-26-28-44(29-27-43)45-30-34-50(35-31-45)61-56-24-11-10-22-53(56)54-39-48(32-36-57(54)61)49-33-37-58-55(40-49)60-52(46-18-8-3-9-19-46)23-13-25-59(60)62(58)51-21-12-20-47(38-51)42-16-6-2-7-17-42/h1-40H/i10D,11D,22D,24D,32D,36D,39D.

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

1,2,3,4,5,7,8-heptadeuterio-9-[4-(4-phenylphenyl)phenyl]-6-[5-phenyl-9-(3-phenylphenyl)carbazol-3-yl]carbazole has a molecular weight of 796.04 g/mol, XLogP of 16.22, 7 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-9-[4-(4-phenylphenyl)phenyl]-6-[5-phenyl-9-(3-phenylphenyl)carbazol-3-yl]carbazole is sourced from PubChem (CID 169012084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).