3-[9-[4-(2,6-diphenylphenyl)-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole

C82H52N6 — CID 134236901

About 3-[9-[4-(2,6-diphenylphenyl)-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole

3-[9-[4-(2,6-diphenylphenyl)-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole (PubChem CID 134236901) has the molecular formula C82H52N6 and a molecular weight of 1121.36 g/mol. Its IUPAC name is 3-[9-[4-(2,6-diphenylphenyl)-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[4-(2,6-diphenylphenyl)-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
• PubChem CID: 134236901
• Molecular Formula: C82H52N6
• Molecular Weight: 1121.36 g/mol
• Exact Mass: 1120.43
• IUPAC Name: 3-[9-[4-(2,6-diphenylphenyl)-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2-c2cc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)n2)cc1
• InChI: InChI=1S/C82H52N6/c1-5-22-53(23-6-1)61-34-21-35-62(54-24-7-2-8-25-54)81(61)71-52-80(87-74-38-19-13-30-63(74)67-44-40-57(50-78(67)87)55-42-46-76-69(48-55)65-32-15-17-36-72(65)85(76)59-26-9-3-10-27-59)84-82(83-71)88-75-39-20-14-31-64(75)68-45-41-58(51-79(68)88)56-43-47-77-70(49-56)66-33-16-18-37-73(66)86(77)60-28-11-4-12-29-60/h1-52H
• InChIKey: UAJOQVJJTXZJBR-UHFFFAOYSA-N
• XLogP: 21.20
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.36
LogP ≤ 5	21.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(2,6-diphenylphenyl)-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole?

The IUPAC name of 3-[9-[4-(2,6-diphenylphenyl)-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole (CID 134236901) is 3-[9-[4-(2,6-diphenylphenyl)-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[9-[4-(2,6-diphenylphenyl)-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[9-[4-(2,6-diphenylphenyl)-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole is c1ccc(-c2cccc(-c3ccccc3)c2-c2cc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)n2)cc1.

What is the InChIKey of 3-[9-[4-(2,6-diphenylphenyl)-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole?

The InChIKey is UAJOQVJJTXZJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H52N6/c1-5-22-53(23-6-1)61-34-21-35-62(54-24-7-2-8-25-54)81(61)71-52-80(87-74-38-19-13-30-63(74)67-44-40-57(50-78(67)87)55-42-46-76-69(48-55)65-32-15-17-36-72(65)85(76)59-26-9-3-10-27-59)84-82(83-71)88-75-39-20-14-31-64(75)68-45-41-58(51-79(68)88)56-43-47-77-70(49-56)66-33-16-18-37-73(66)86(77)60-28-11-4-12-29-60/h1-52H.

What are the key properties of 3-[9-[4-(2,6-diphenylphenyl)-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole?

3-[9-[4-(2,6-diphenylphenyl)-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole has a molecular weight of 1121.36 g/mol, XLogP of 21.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-(2,6-diphenylphenyl)-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 134236901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).