9-phenyl-N-(2-phenylphenyl)-N-[4-[3-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]pyrazin-2-yl]phenyl]carbazol-3-amine

C76H52N6 — CID 58921997

About 9-phenyl-N-(2-phenylphenyl)-N-[4-[3-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]pyrazin-2-yl]phenyl]carbazol-3-amine

9-phenyl-N-(2-phenylphenyl)-N-[4-[3-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]pyrazin-2-yl]phenyl]carbazol-3-amine (PubChem CID 58921997) has the molecular formula C76H52N6 and a molecular weight of 1049.29 g/mol. Its IUPAC name is 9-phenyl-N-(2-phenylphenyl)-N-[4-[3-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]pyrazin-2-yl]phenyl]carbazol-3-amine.

Molecular Properties

• Compound Name: 9-phenyl-N-(2-phenylphenyl)-N-[4-[3-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]pyrazin-2-yl]phenyl]carbazol-3-amine
• PubChem CID: 58921997
• Molecular Formula: C76H52N6
• Molecular Weight: 1049.29 g/mol
• Exact Mass: 1048.43
• IUPAC Name: 9-phenyl-N-(2-phenylphenyl)-N-[4-[3-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]pyrazin-2-yl]phenyl]carbazol-3-amine
• SMILES: c1ccc(-c2ccccc2N(c2ccc(-c3nccnc3-c3ccc(N(c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4ccccc4-c4ccccc4)cc3)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
• InChI: InChI=1S/C76H52N6/c1-5-21-53(22-6-1)63-29-13-17-33-69(63)79(61-45-47-73-67(51-61)65-31-15-19-35-71(65)81(73)57-25-9-3-10-26-57)59-41-37-55(38-42-59)75-76(78-50-49-77-75)56-39-43-60(44-40-56)80(70-34-18-14-30-64(70)54-23-7-2-8-24-54)62-46-48-74-68(52-62)66-32-16-20-36-72(66)82(74)58-27-11-4-12-28-58/h1-52H
• InChIKey: FYJCPTLQGYIEQY-UHFFFAOYSA-N
• XLogP: 20.28
• TPSA: 42.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.29
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-N-(2-phenylphenyl)-N-[4-[3-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]pyrazin-2-yl]phenyl]carbazol-3-amine?

The IUPAC name of 9-phenyl-N-(2-phenylphenyl)-N-[4-[3-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]pyrazin-2-yl]phenyl]carbazol-3-amine (CID 58921997) is 9-phenyl-N-(2-phenylphenyl)-N-[4-[3-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]pyrazin-2-yl]phenyl]carbazol-3-amine.

What is the SMILES notation for 9-phenyl-N-(2-phenylphenyl)-N-[4-[3-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]pyrazin-2-yl]phenyl]carbazol-3-amine?

The canonical SMILES for 9-phenyl-N-(2-phenylphenyl)-N-[4-[3-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]pyrazin-2-yl]phenyl]carbazol-3-amine is c1ccc(-c2ccccc2N(c2ccc(-c3nccnc3-c3ccc(N(c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4ccccc4-c4ccccc4)cc3)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.

What is the InChIKey of 9-phenyl-N-(2-phenylphenyl)-N-[4-[3-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]pyrazin-2-yl]phenyl]carbazol-3-amine?

The InChIKey is FYJCPTLQGYIEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H52N6/c1-5-21-53(22-6-1)63-29-13-17-33-69(63)79(61-45-47-73-67(51-61)65-31-15-19-35-71(65)81(73)57-25-9-3-10-26-57)59-41-37-55(38-42-59)75-76(78-50-49-77-75)56-39-43-60(44-40-56)80(70-34-18-14-30-64(70)54-23-7-2-8-24-54)62-46-48-74-68(52-62)66-32-16-20-36-72(66)82(74)58-27-11-4-12-28-58/h1-52H.

What are the key properties of 9-phenyl-N-(2-phenylphenyl)-N-[4-[3-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]pyrazin-2-yl]phenyl]carbazol-3-amine?

9-phenyl-N-(2-phenylphenyl)-N-[4-[3-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]pyrazin-2-yl]phenyl]carbazol-3-amine has a molecular weight of 1049.29 g/mol, XLogP of 20.28, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-N-(2-phenylphenyl)-N-[4-[3-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]pyrazin-2-yl]phenyl]carbazol-3-amine is sourced from PubChem (CID 58921997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).