9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine

C72H52N4 — CID 126598546

About 9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine

9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine (PubChem CID 126598546) has the molecular formula C72H52N4 and a molecular weight of 973.24 g/mol. Its IUPAC name is 9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine.

Molecular Properties

• Compound Name: 9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
• PubChem CID: 126598546
• Molecular Formula: C72H52N4
• Molecular Weight: 973.24 g/mol
• Exact Mass: 972.42
• IUPAC Name: 9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
• SMILES: C1=C(c2ccccc2)CCC(N(c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)=C1
• InChI: InChI=1S/C72H52N4/c1-5-17-51(18-6-1)53-29-37-59(38-30-53)73(63-45-47-71-67(49-63)65-25-13-15-27-69(65)75(71)57-21-9-3-10-22-57)61-41-33-55(34-42-61)56-35-43-62(44-36-56)74(60-39-31-54(32-40-60)52-19-7-2-8-20-52)64-46-48-72-68(50-64)66-26-14-16-28-70(66)76(72)58-23-11-4-12-24-58/h1-31,33-39,41-50H,32,40H2
• InChIKey: DONQEYGCFFQTEZ-UHFFFAOYSA-N
• XLogP: 19.58
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.24
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine?

The IUPAC name of 9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine (CID 126598546) is 9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine.

What is the SMILES notation for 9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine?

The canonical SMILES for 9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine is C1=C(c2ccccc2)CCC(N(c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)=C1.

What is the InChIKey of 9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine?

The InChIKey is DONQEYGCFFQTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H52N4/c1-5-17-51(18-6-1)53-29-37-59(38-30-53)73(63-45-47-71-67(49-63)65-25-13-15-27-69(65)75(71)57-21-9-3-10-22-57)61-41-33-55(34-42-61)56-35-43-62(44-36-56)74(60-39-31-54(32-40-60)52-19-7-2-8-20-52)64-46-48-72-68(50-64)66-26-14-16-28-70(66)76(72)58-23-11-4-12-24-58/h1-31,33-39,41-50H,32,40H2.

What are the key properties of 9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine?

9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine has a molecular weight of 973.24 g/mol, XLogP of 19.58, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine is sourced from PubChem (CID 126598546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).