N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine

C62H44N2 — CID 143438529

About N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine

N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine (PubChem CID 143438529) has the molecular formula C62H44N2 and a molecular weight of 817.05 g/mol. Its IUPAC name is N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine
• PubChem CID: 143438529
• Molecular Formula: C62H44N2
• Molecular Weight: 817.05 g/mol
• Exact Mass: 816.35
• IUPAC Name: N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine
• SMILES: C(=C/c1c2ccccc2c(/C=C/c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)c2ccccc12)\c1ccc(N(c2ccccc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C62H44N2/c1-3-21-49(22-4-1)63(61-31-15-19-47-17-7-9-25-53(47)61)51-39-33-45(34-40-51)37-43-59-55-27-11-13-29-57(55)60(58-30-14-12-28-56(58)59)44-38-46-35-41-52(42-36-46)64(50-23-5-2-6-24-50)62-32-16-20-48-18-8-10-26-54(48)62/h1-44H/b43-37+,44-38+
• InChIKey: USIGGHSVKCOVHI-IURZCWNESA-N
• XLogP: 17.58
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.05
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine?

The IUPAC name of N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine (CID 143438529) is N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine.

What is the SMILES notation for N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine?

The canonical SMILES for N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine is C(=C/c1c2ccccc2c(/C=C/c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)c2ccccc12)\c1ccc(N(c2ccccc2)c2cccc3ccccc23)cc1.

What is the InChIKey of N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine?

The InChIKey is USIGGHSVKCOVHI-IURZCWNESA-N. The full InChI is InChI=1S/C62H44N2/c1-3-21-49(22-4-1)63(61-31-15-19-47-17-7-9-25-53(47)61)51-39-33-45(34-40-51)37-43-59-55-27-11-13-29-57(55)60(58-30-14-12-28-56(58)59)44-38-46-35-41-52(42-36-46)64(50-23-5-2-6-24-50)62-32-16-20-48-18-8-10-26-54(48)62/h1-44H/b43-37+,44-38+.

What are the key properties of N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine?

N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine has a molecular weight of 817.05 g/mol, XLogP of 17.58, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine is sourced from PubChem (CID 143438529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).