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

C60H44N4 — CID 70821591

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

9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine (PubChem CID 70821591) has the molecular formula C60H44N4 and a molecular weight of 821.04 g/mol. Its IUPAC name is 9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine.

Molecular Properties

• Compound Name: 9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
• PubChem CID: 70821591
• Molecular Formula: C60H44N4
• Molecular Weight: 821.04 g/mol
• Exact Mass: 820.36
• IUPAC Name: 9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
• SMILES: C1=CCCC(n2c3ccccc3c3cc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)cc4)ccc32)=C1
• InChI: InChI=1S/C60H44N4/c1-5-17-45(18-6-1)61(51-37-39-59-55(41-51)53-25-13-15-27-57(53)63(59)47-21-9-3-10-22-47)49-33-29-43(30-34-49)44-31-35-50(36-32-44)62(46-19-7-2-8-20-46)52-38-40-60-56(42-52)54-26-14-16-28-58(54)64(60)48-23-11-4-12-24-48/h1-11,13-23,25-42H,12,24H2
• InChIKey: XCQJNKZGSSBZHX-UHFFFAOYSA-N
• XLogP: 16.69
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.04
LogP ≤ 5	16.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine (CID 70821591) is 9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine.

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

The canonical SMILES for 9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine is C1=CCCC(n2c3ccccc3c3cc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)cc4)ccc32)=C1.

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

The InChIKey is XCQJNKZGSSBZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N4/c1-5-17-45(18-6-1)61(51-37-39-59-55(41-51)53-25-13-15-27-57(53)63(59)47-21-9-3-10-22-47)49-33-29-43(30-34-49)44-31-35-50(36-32-44)62(46-19-7-2-8-20-46)52-38-40-60-56(42-52)54-26-14-16-28-58(54)64(60)48-23-11-4-12-24-48/h1-11,13-23,25-42H,12,24H2.

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

9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine has a molecular weight of 821.04 g/mol, XLogP of 16.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine is sourced from PubChem (CID 70821591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).