3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole

C58H36F2N4 — CID 118149517

About 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole

3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole (PubChem CID 118149517) has the molecular formula C58H36F2N4 and a molecular weight of 826.95 g/mol. Its IUPAC name is 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole
• PubChem CID: 118149517
• Molecular Formula: C58H36F2N4
• Molecular Weight: 826.95 g/mol
• Exact Mass: 826.29
• IUPAC Name: 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole
• SMILES: Fc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(F)cc1-c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1
• InChI: InChI=1S/C58H36F2N4/c59-50-35-49(53-36-52(37-15-4-1-5-16-37)61-58(62-53)38-17-6-2-7-18-38)51(60)34-46(50)41-28-30-57-48(33-41)45-24-11-13-26-55(45)64(57)43-22-14-19-39(31-43)40-27-29-56-47(32-40)44-23-10-12-25-54(44)63(56)42-20-8-3-9-21-42/h1-36H
• InChIKey: BYLGQJQOWCRKNK-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.95
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole?

The IUPAC name of 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole (CID 118149517) is 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole.

What is the SMILES notation for 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole?

The canonical SMILES for 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole is Fc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(F)cc1-c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1.

What is the InChIKey of 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole?

The InChIKey is BYLGQJQOWCRKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36F2N4/c59-50-35-49(53-36-52(37-15-4-1-5-16-37)61-58(62-53)38-17-6-2-7-18-38)51(60)34-46(50)41-28-30-57-48(33-41)45-24-11-13-26-55(45)64(57)43-22-14-19-39(31-43)40-27-29-56-47(32-40)44-23-10-12-25-54(44)63(56)42-20-8-3-9-21-42/h1-36H.

What are the key properties of 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole?

3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole has a molecular weight of 826.95 g/mol, XLogP of 15.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole is sourced from PubChem (CID 118149517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).