3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole

C76H49N5 — CID 58527032

About 3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole

3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole (PubChem CID 58527032) has the molecular formula C76H49N5 and a molecular weight of 1032.26 g/mol. Its IUPAC name is 3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
• PubChem CID: 58527032
• Molecular Formula: C76H49N5
• Molecular Weight: 1032.26 g/mol
• Exact Mass: 1031.40
• IUPAC Name: 3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc(-c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)n2)cc1
• InChI: InChI=1S/C76H49N5/c1-5-19-52(20-6-1)76-77-68(51-35-33-50(34-36-51)53-37-40-73-65(46-53)62-27-13-16-30-70(62)79(73)59-21-7-2-8-22-59)49-69(78-76)58-44-56(54-38-41-74-66(47-54)63-28-14-17-31-71(63)80(74)60-23-9-3-10-24-60)43-57(45-58)55-39-42-75-67(48-55)64-29-15-18-32-72(64)81(75)61-25-11-4-12-26-61/h1-49H
• InChIKey: NEBBYJRMPBKBBH-UHFFFAOYSA-N
• XLogP: 19.77
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.26
LogP ≤ 5	19.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?

The IUPAC name of 3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole (CID 58527032) is 3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole.

What is the SMILES notation for 3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?

The canonical SMILES for 3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc(-c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)n2)cc1.

What is the InChIKey of 3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?

The InChIKey is NEBBYJRMPBKBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H49N5/c1-5-19-52(20-6-1)76-77-68(51-35-33-50(34-36-51)53-37-40-73-65(46-53)62-27-13-16-30-70(62)79(73)59-21-7-2-8-22-59)49-69(78-76)58-44-56(54-38-41-74-66(47-54)63-28-14-17-31-71(63)80(74)60-23-9-3-10-24-60)43-57(45-58)55-39-42-75-67(48-55)64-29-15-18-32-72(64)81(75)61-25-11-4-12-26-61/h1-49H.

What are the key properties of 3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?

3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole has a molecular weight of 1032.26 g/mol, XLogP of 19.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 58527032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).