N-cyclohexa-1,5-dien-1-yl-4-[9-naphthalen-2-yl-6-[4-(N-phenylanilino)phenyl]-4,4a-dihydrocarbazol-3-yl]-N-phenylaniline

C58H45N3 — CID 174274998

About N-cyclohexa-1,5-dien-1-yl-4-[9-naphthalen-2-yl-6-[4-(N-phenylanilino)phenyl]-4,4a-dihydrocarbazol-3-yl]-N-phenylaniline

N-cyclohexa-1,5-dien-1-yl-4-[9-naphthalen-2-yl-6-[4-(N-phenylanilino)phenyl]-4,4a-dihydrocarbazol-3-yl]-N-phenylaniline (PubChem CID 174274998) has the molecular formula C58H45N3 and a molecular weight of 784.02 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-4-[9-naphthalen-2-yl-6-[4-(N-phenylanilino)phenyl]-4,4a-dihydrocarbazol-3-yl]-N-phenylaniline.

Molecular Properties

• Compound Name: N-cyclohexa-1,5-dien-1-yl-4-[9-naphthalen-2-yl-6-[4-(N-phenylanilino)phenyl]-4,4a-dihydrocarbazol-3-yl]-N-phenylaniline
• PubChem CID: 174274998
• Molecular Formula: C58H45N3
• Molecular Weight: 784.02 g/mol
• Exact Mass: 783.36
• IUPAC Name: N-cyclohexa-1,5-dien-1-yl-4-[9-naphthalen-2-yl-6-[4-(N-phenylanilino)phenyl]-4,4a-dihydrocarbazol-3-yl]-N-phenylaniline
• SMILES: C1=CC(N(c2ccccc2)c2ccc(C3=CC=C4C(C3)c3cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc3N4c3ccc4ccccc4c3)cc2)=CCC1
• InChI: InChI=1S/C58H45N3/c1-5-17-48(18-6-1)59(49-19-7-2-8-20-49)52-32-25-43(26-33-52)46-30-37-57-55(40-46)56-41-47(31-38-58(56)61(57)54-36-29-42-15-13-14-16-45(42)39-54)44-27-34-53(35-28-44)60(50-21-9-3-10-22-50)51-23-11-4-12-24-51/h1-3,5-11,13-40,56H,4,12,41H2
• InChIKey: NPYQPXOLSJCKSP-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.02
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-4-[9-naphthalen-2-yl-6-[4-(N-phenylanilino)phenyl]-4,4a-dihydrocarbazol-3-yl]-N-phenylaniline?

The IUPAC name of N-cyclohexa-1,5-dien-1-yl-4-[9-naphthalen-2-yl-6-[4-(N-phenylanilino)phenyl]-4,4a-dihydrocarbazol-3-yl]-N-phenylaniline (CID 174274998) is N-cyclohexa-1,5-dien-1-yl-4-[9-naphthalen-2-yl-6-[4-(N-phenylanilino)phenyl]-4,4a-dihydrocarbazol-3-yl]-N-phenylaniline.

What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-4-[9-naphthalen-2-yl-6-[4-(N-phenylanilino)phenyl]-4,4a-dihydrocarbazol-3-yl]-N-phenylaniline?

The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-4-[9-naphthalen-2-yl-6-[4-(N-phenylanilino)phenyl]-4,4a-dihydrocarbazol-3-yl]-N-phenylaniline is C1=CC(N(c2ccccc2)c2ccc(C3=CC=C4C(C3)c3cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc3N4c3ccc4ccccc4c3)cc2)=CCC1.

What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-4-[9-naphthalen-2-yl-6-[4-(N-phenylanilino)phenyl]-4,4a-dihydrocarbazol-3-yl]-N-phenylaniline?

The InChIKey is NPYQPXOLSJCKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45N3/c1-5-17-48(18-6-1)59(49-19-7-2-8-20-49)52-32-25-43(26-33-52)46-30-37-57-55(40-46)56-41-47(31-38-58(56)61(57)54-36-29-42-15-13-14-16-45(42)39-54)44-27-34-53(35-28-44)60(50-21-9-3-10-22-50)51-23-11-4-12-24-51/h1-3,5-11,13-40,56H,4,12,41H2.

What are the key properties of N-cyclohexa-1,5-dien-1-yl-4-[9-naphthalen-2-yl-6-[4-(N-phenylanilino)phenyl]-4,4a-dihydrocarbazol-3-yl]-N-phenylaniline?

N-cyclohexa-1,5-dien-1-yl-4-[9-naphthalen-2-yl-6-[4-(N-phenylanilino)phenyl]-4,4a-dihydrocarbazol-3-yl]-N-phenylaniline has a molecular weight of 784.02 g/mol, XLogP of 15.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexa-1,5-dien-1-yl-4-[9-naphthalen-2-yl-6-[4-(N-phenylanilino)phenyl]-4,4a-dihydrocarbazol-3-yl]-N-phenylaniline is sourced from PubChem (CID 174274998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).