9,9-dimethyl-7-naphthalen-1-yl-N-[(2Z,4E)-4-(4-phenylphenyl)hepta-2,4,6-trienyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine

C62H49N — CID 145298642

About 9,9-dimethyl-7-naphthalen-1-yl-N-[(2Z,4E)-4-(4-phenylphenyl)hepta-2,4,6-trienyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine

9,9-dimethyl-7-naphthalen-1-yl-N-[(2Z,4E)-4-(4-phenylphenyl)hepta-2,4,6-trienyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine (PubChem CID 145298642) has the molecular formula C62H49N and a molecular weight of 808.08 g/mol. Its IUPAC name is 9,9-dimethyl-7-naphthalen-1-yl-N-[(2Z,4E)-4-(4-phenylphenyl)hepta-2,4,6-trienyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine.

Molecular Properties

• Compound Name: 9,9-dimethyl-7-naphthalen-1-yl-N-[(2Z,4E)-4-(4-phenylphenyl)hepta-2,4,6-trienyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
• PubChem CID: 145298642
• Molecular Formula: C62H49N
• Molecular Weight: 808.08 g/mol
• Exact Mass: 807.39
• IUPAC Name: 9,9-dimethyl-7-naphthalen-1-yl-N-[(2Z,4E)-4-(4-phenylphenyl)hepta-2,4,6-trienyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
• SMILES: C=C/C=C(\C=C/CN(c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)c1ccc2c(c1)C(C)(C)c1cc(-c3cccc4ccccc34)ccc1-2)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C62H49N/c1-4-15-44(47-25-27-48(28-26-47)45-16-7-5-8-17-45)22-14-41-63(54-36-33-51(34-37-54)50-31-29-49(30-32-50)46-18-9-6-10-19-46)55-38-40-59-58-39-35-53(42-60(58)62(2,3)61(59)43-55)57-24-13-21-52-20-11-12-23-56(52)57/h4-40,42-43H,1,41H2,2-3H3/b22-14-,44-15+
• InChIKey: PQGGREIWIYBSSE-FENSZSLESA-N
• XLogP: 16.78
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.08
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-naphthalen-1-yl-N-[(2Z,4E)-4-(4-phenylphenyl)hepta-2,4,6-trienyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine?

The IUPAC name of 9,9-dimethyl-7-naphthalen-1-yl-N-[(2Z,4E)-4-(4-phenylphenyl)hepta-2,4,6-trienyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine (CID 145298642) is 9,9-dimethyl-7-naphthalen-1-yl-N-[(2Z,4E)-4-(4-phenylphenyl)hepta-2,4,6-trienyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine.

What is the SMILES notation for 9,9-dimethyl-7-naphthalen-1-yl-N-[(2Z,4E)-4-(4-phenylphenyl)hepta-2,4,6-trienyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine?

The canonical SMILES for 9,9-dimethyl-7-naphthalen-1-yl-N-[(2Z,4E)-4-(4-phenylphenyl)hepta-2,4,6-trienyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine is C=C/C=C(\C=C/CN(c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)c1ccc2c(c1)C(C)(C)c1cc(-c3cccc4ccccc34)ccc1-2)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 9,9-dimethyl-7-naphthalen-1-yl-N-[(2Z,4E)-4-(4-phenylphenyl)hepta-2,4,6-trienyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine?

The InChIKey is PQGGREIWIYBSSE-FENSZSLESA-N. The full InChI is InChI=1S/C62H49N/c1-4-15-44(47-25-27-48(28-26-47)45-16-7-5-8-17-45)22-14-41-63(54-36-33-51(34-37-54)50-31-29-49(30-32-50)46-18-9-6-10-19-46)55-38-40-59-58-39-35-53(42-60(58)62(2,3)61(59)43-55)57-24-13-21-52-20-11-12-23-56(52)57/h4-40,42-43H,1,41H2,2-3H3/b22-14-,44-15+.

What are the key properties of 9,9-dimethyl-7-naphthalen-1-yl-N-[(2Z,4E)-4-(4-phenylphenyl)hepta-2,4,6-trienyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine?

9,9-dimethyl-7-naphthalen-1-yl-N-[(2Z,4E)-4-(4-phenylphenyl)hepta-2,4,6-trienyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine has a molecular weight of 808.08 g/mol, XLogP of 16.78, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-7-naphthalen-1-yl-N-[(2Z,4E)-4-(4-phenylphenyl)hepta-2,4,6-trienyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine is sourced from PubChem (CID 145298642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).