N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-N-[4-(9-naphthalen-2-yl-4b,8a-dihydrocarbazol-3-yl)phenyl]-4-phenylaniline

C57H44N2 — CID 89176587

About N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-N-[4-(9-naphthalen-2-yl-4b,8a-dihydrocarbazol-3-yl)phenyl]-4-phenylaniline

N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-N-[4-(9-naphthalen-2-yl-4b,8a-dihydrocarbazol-3-yl)phenyl]-4-phenylaniline (PubChem CID 89176587) has the molecular formula C57H44N2 and a molecular weight of 756.99 g/mol. Its IUPAC name is N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-N-[4-(9-naphthalen-2-yl-4b,8a-dihydrocarbazol-3-yl)phenyl]-4-phenylaniline.

Molecular Properties

• Compound Name: N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-N-[4-(9-naphthalen-2-yl-4b,8a-dihydrocarbazol-3-yl)phenyl]-4-phenylaniline
• PubChem CID: 89176587
• Molecular Formula: C57H44N2
• Molecular Weight: 756.99 g/mol
• Exact Mass: 756.35
• IUPAC Name: N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-N-[4-(9-naphthalen-2-yl-4b,8a-dihydrocarbazol-3-yl)phenyl]-4-phenylaniline
• SMILES: C=C/C=C\c1cc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)C4C=CC=CC4N5c4ccc5ccccc5c4)cc3)cc2)ccc1C
• InChI: InChI=1S/C57H44N2/c1-3-4-12-46-37-48(20-19-40(46)2)44-23-31-51(32-24-44)58(50-29-21-43(22-30-50)41-13-6-5-7-14-41)52-33-25-45(26-34-52)49-28-36-57-55(39-49)54-17-10-11-18-56(54)59(57)53-35-27-42-15-8-9-16-47(42)38-53/h3-39,54,56H,1H2,2H3/b12-4-
• InChIKey: UGCCKXPCXIQLAA-QCDXTXTGSA-N
• XLogP: 15.55
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.99
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-N-[4-(9-naphthalen-2-yl-4b,8a-dihydrocarbazol-3-yl)phenyl]-4-phenylaniline?

The IUPAC name of N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-N-[4-(9-naphthalen-2-yl-4b,8a-dihydrocarbazol-3-yl)phenyl]-4-phenylaniline (CID 89176587) is N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-N-[4-(9-naphthalen-2-yl-4b,8a-dihydrocarbazol-3-yl)phenyl]-4-phenylaniline.

What is the SMILES notation for N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-N-[4-(9-naphthalen-2-yl-4b,8a-dihydrocarbazol-3-yl)phenyl]-4-phenylaniline?

The canonical SMILES for N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-N-[4-(9-naphthalen-2-yl-4b,8a-dihydrocarbazol-3-yl)phenyl]-4-phenylaniline is C=C/C=C\c1cc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)C4C=CC=CC4N5c4ccc5ccccc5c4)cc3)cc2)ccc1C.

What is the InChIKey of N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-N-[4-(9-naphthalen-2-yl-4b,8a-dihydrocarbazol-3-yl)phenyl]-4-phenylaniline?

The InChIKey is UGCCKXPCXIQLAA-QCDXTXTGSA-N. The full InChI is InChI=1S/C57H44N2/c1-3-4-12-46-37-48(20-19-40(46)2)44-23-31-51(32-24-44)58(50-29-21-43(22-30-50)41-13-6-5-7-14-41)52-33-25-45(26-34-52)49-28-36-57-55(39-49)54-17-10-11-18-56(54)59(57)53-35-27-42-15-8-9-16-47(42)38-53/h3-39,54,56H,1H2,2H3/b12-4-.

What are the key properties of N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-N-[4-(9-naphthalen-2-yl-4b,8a-dihydrocarbazol-3-yl)phenyl]-4-phenylaniline?

N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-N-[4-(9-naphthalen-2-yl-4b,8a-dihydrocarbazol-3-yl)phenyl]-4-phenylaniline has a molecular weight of 756.99 g/mol, XLogP of 15.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-N-[4-(9-naphthalen-2-yl-4b,8a-dihydrocarbazol-3-yl)phenyl]-4-phenylaniline is sourced from PubChem (CID 89176587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).