N-[4-(9-hepta-2,4-dien-6-yn-2-ylcarbazol-3-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine

C62H44N2 — CID 123155670

About N-[4-(9-hepta-2,4-dien-6-yn-2-ylcarbazol-3-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine

N-[4-(9-hepta-2,4-dien-6-yn-2-ylcarbazol-3-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine (PubChem CID 123155670) has the molecular formula C62H44N2 and a molecular weight of 817.05 g/mol. Its IUPAC name is N-[4-(9-hepta-2,4-dien-6-yn-2-ylcarbazol-3-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine.

Molecular Properties

• Compound Name: N-[4-(9-hepta-2,4-dien-6-yn-2-ylcarbazol-3-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
• PubChem CID: 123155670
• Molecular Formula: C62H44N2
• Molecular Weight: 817.05 g/mol
• Exact Mass: 816.35
• IUPAC Name: N-[4-(9-hepta-2,4-dien-6-yn-2-ylcarbazol-3-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
• SMILES: C#CC=CC=C(C)n1c2ccccc2c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc3)ccc21
• InChI: InChI=1S/C62H44N2/c1-3-4-8-19-44(2)63-60-29-18-16-27-56(60)57-42-48(34-41-61(57)63)47-32-37-52(38-33-47)64(51-35-30-46(31-36-51)45-20-9-5-10-21-45)53-39-40-55-54-26-15-17-28-58(54)62(59(55)43-53,49-22-11-6-12-23-49)50-24-13-7-14-25-50/h1,4-43H,2H3
• InChIKey: KQFBOLGADMWARV-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.05
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(9-hepta-2,4-dien-6-yn-2-ylcarbazol-3-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine?

The IUPAC name of N-[4-(9-hepta-2,4-dien-6-yn-2-ylcarbazol-3-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine (CID 123155670) is N-[4-(9-hepta-2,4-dien-6-yn-2-ylcarbazol-3-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine.

What is the SMILES notation for N-[4-(9-hepta-2,4-dien-6-yn-2-ylcarbazol-3-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine?

The canonical SMILES for N-[4-(9-hepta-2,4-dien-6-yn-2-ylcarbazol-3-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine is C#CC=CC=C(C)n1c2ccccc2c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc3)ccc21.

What is the InChIKey of N-[4-(9-hepta-2,4-dien-6-yn-2-ylcarbazol-3-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine?

The InChIKey is KQFBOLGADMWARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44N2/c1-3-4-8-19-44(2)63-60-29-18-16-27-56(60)57-42-48(34-41-61(57)63)47-32-37-52(38-33-47)64(51-35-30-46(31-36-51)45-20-9-5-10-21-45)53-39-40-55-54-26-15-17-28-58(54)62(59(55)43-53,49-22-11-6-12-23-49)50-24-13-7-14-25-50/h1,4-43H,2H3.

What are the key properties of N-[4-(9-hepta-2,4-dien-6-yn-2-ylcarbazol-3-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine?

N-[4-(9-hepta-2,4-dien-6-yn-2-ylcarbazol-3-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine has a molecular weight of 817.05 g/mol, XLogP of 16.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9-hepta-2,4-dien-6-yn-2-ylcarbazol-3-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine is sourced from PubChem (CID 123155670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).