N-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]-N-naphthalen-1-ylphenanthren-9-amine

C59H44N2 — CID 89068019

About N-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]-N-naphthalen-1-ylphenanthren-9-amine

N-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]-N-naphthalen-1-ylphenanthren-9-amine (PubChem CID 89068019) has the molecular formula C59H44N2 and a molecular weight of 781.02 g/mol. Its IUPAC name is N-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]-N-naphthalen-1-ylphenanthren-9-amine.

Molecular Properties

• Compound Name: N-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]-N-naphthalen-1-ylphenanthren-9-amine
• PubChem CID: 89068019
• Molecular Formula: C59H44N2
• Molecular Weight: 781.02 g/mol
• Exact Mass: 780.35
• IUPAC Name: N-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]-N-naphthalen-1-ylphenanthren-9-amine
• SMILES: CC1(C)c2cc(/C=C/c3ccc(N(c4cccc5ccccc45)c4cc5ccccc5c5ccccc45)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
• InChI: InChI=1S/C59H44N2/c1-59(2)55-38-42(32-36-52(55)53-37-35-48(40-56(53)59)60(45-19-5-3-6-20-45)46-21-7-4-8-22-46)29-28-41-30-33-47(34-31-41)61(57-27-15-18-43-16-9-12-24-50(43)57)58-39-44-17-10-11-23-49(44)51-25-13-14-26-54(51)58/h3-40H,1-2H3/b29-28+
• InChIKey: RKGXDRPDMGMQIK-ZQHSETAFSA-N
• XLogP: 16.56
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.02
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]-N-naphthalen-1-ylphenanthren-9-amine?

The IUPAC name of N-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]-N-naphthalen-1-ylphenanthren-9-amine (CID 89068019) is N-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]-N-naphthalen-1-ylphenanthren-9-amine.

What is the SMILES notation for N-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]-N-naphthalen-1-ylphenanthren-9-amine?

The canonical SMILES for N-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]-N-naphthalen-1-ylphenanthren-9-amine is CC1(C)c2cc(/C=C/c3ccc(N(c4cccc5ccccc45)c4cc5ccccc5c5ccccc45)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.

What is the InChIKey of N-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]-N-naphthalen-1-ylphenanthren-9-amine?

The InChIKey is RKGXDRPDMGMQIK-ZQHSETAFSA-N. The full InChI is InChI=1S/C59H44N2/c1-59(2)55-38-42(32-36-52(55)53-37-35-48(40-56(53)59)60(45-19-5-3-6-20-45)46-21-7-4-8-22-46)29-28-41-30-33-47(34-31-41)61(57-27-15-18-43-16-9-12-24-50(43)57)58-39-44-17-10-11-23-49(44)51-25-13-14-26-54(51)58/h3-40H,1-2H3/b29-28+.

What are the key properties of N-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]-N-naphthalen-1-ylphenanthren-9-amine?

N-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]-N-naphthalen-1-ylphenanthren-9-amine has a molecular weight of 781.02 g/mol, XLogP of 16.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]-N-naphthalen-1-ylphenanthren-9-amine is sourced from PubChem (CID 89068019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).