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

C60H39N3 — CID 169012054

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

1,2,3,4,5,7,8-heptadeuterio-6-(5,9-diphenylcarbazol-3-yl)-9-[9-(2-phenylphenyl)carbazol-3-yl]carbazole (PubChem CID 169012054) has the molecular formula C60H39N3 and a molecular weight of 809.04 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-6-(5,9-diphenylcarbazol-3-yl)-9-[9-(2-phenylphenyl)carbazol-3-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,7,8-heptadeuterio-6-(5,9-diphenylcarbazol-3-yl)-9-[9-(2-phenylphenyl)carbazol-3-yl]carbazole
• PubChem CID: 169012054
• Molecular Formula: C60H39N3
• Molecular Weight: 809.04 g/mol
• Exact Mass: 808.36
• IUPAC Name: 1,2,3,4,5,7,8-heptadeuterio-6-(5,9-diphenylcarbazol-3-yl)-9-[9-(2-phenylphenyl)carbazol-3-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3ccccc3)c([2H])c([2H])c1n2-c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccccc1
• InChI: InChI=1S/C60H39N3/c1-4-17-40(18-5-1)46-23-10-13-27-53(46)63-55-29-15-12-25-49(55)51-39-45(33-36-57(51)63)62-54-28-14-11-24-48(54)50-37-42(31-34-56(50)62)43-32-35-58-52(38-43)60-47(41-19-6-2-7-20-41)26-16-30-59(60)61(58)44-21-8-3-9-22-44/h1-39H/i11D,14D,24D,28D,31D,34D,37D
• InChIKey: BNUOMOIJYYMDKQ-FRPJUGERSA-N
• XLogP: 15.98
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.04
LogP ≤ 5	15.98
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-(5,9-diphenylcarbazol-3-yl)-9-[9-(2-phenylphenyl)carbazol-3-yl]carbazole?

The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-(5,9-diphenylcarbazol-3-yl)-9-[9-(2-phenylphenyl)carbazol-3-yl]carbazole (CID 169012054) is 1,2,3,4,5,7,8-heptadeuterio-6-(5,9-diphenylcarbazol-3-yl)-9-[9-(2-phenylphenyl)carbazol-3-yl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-6-(5,9-diphenylcarbazol-3-yl)-9-[9-(2-phenylphenyl)carbazol-3-yl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3ccccc3)c([2H])c([2H])c1n2-c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccccc1.

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

The InChIKey is BNUOMOIJYYMDKQ-FRPJUGERSA-N. The full InChI is InChI=1S/C60H39N3/c1-4-17-40(18-5-1)46-23-10-13-27-53(46)63-55-29-15-12-25-49(55)51-39-45(33-36-57(51)63)62-54-28-14-11-24-48(54)50-37-42(31-34-56(50)62)43-32-35-58-52(38-43)60-47(41-19-6-2-7-20-41)26-16-30-59(60)61(58)44-21-8-3-9-22-44/h1-39H/i11D,14D,24D,28D,31D,34D,37D.

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

1,2,3,4,5,7,8-heptadeuterio-6-(5,9-diphenylcarbazol-3-yl)-9-[9-(2-phenylphenyl)carbazol-3-yl]carbazole has a molecular weight of 809.04 g/mol, XLogP of 15.98, 6 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-(5,9-diphenylcarbazol-3-yl)-9-[9-(2-phenylphenyl)carbazol-3-yl]carbazole is sourced from PubChem (CID 169012054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).