9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-phenanthren-9-yl-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine

C58H43N — CID 118500632

About 9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-phenanthren-9-yl-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine

9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-phenanthren-9-yl-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine (PubChem CID 118500632) has the molecular formula C58H43N and a molecular weight of 753.99 g/mol. Its IUPAC name is 9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-phenanthren-9-yl-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine.

Molecular Properties

• Compound Name: 9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-phenanthren-9-yl-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
• PubChem CID: 118500632
• Molecular Formula: C58H43N
• Molecular Weight: 753.99 g/mol
• Exact Mass: 753.34
• IUPAC Name: 9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-phenanthren-9-yl-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
• SMILES: C=C(/C=C\C=C/C)C1(c2ccccc2)c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc21
• InChI: InChI=1S/C58H43N/c1-3-4-8-19-41(2)58(46-23-11-6-12-24-46)56-39-45(55-38-44-22-15-16-27-50(44)51-28-17-18-29-52(51)55)32-36-53(56)54-37-35-49(40-57(54)58)59(47-25-13-7-14-26-47)48-33-30-43(31-34-48)42-20-9-5-10-21-42/h3-40H,2H2,1H3/b4-3-,19-8-
• InChIKey: MBORSXXDDOSQCO-HOCACPDYSA-N
• XLogP: 15.80
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.99
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-phenanthren-9-yl-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine?

The IUPAC name of 9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-phenanthren-9-yl-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine (CID 118500632) is 9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-phenanthren-9-yl-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine.

What is the SMILES notation for 9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-phenanthren-9-yl-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine?

The canonical SMILES for 9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-phenanthren-9-yl-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine is C=C(/C=C\C=C/C)C1(c2ccccc2)c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc21.

What is the InChIKey of 9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-phenanthren-9-yl-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine?

The InChIKey is MBORSXXDDOSQCO-HOCACPDYSA-N. The full InChI is InChI=1S/C58H43N/c1-3-4-8-19-41(2)58(46-23-11-6-12-24-46)56-39-45(55-38-44-22-15-16-27-50(44)51-28-17-18-29-52(51)55)32-36-53(56)54-37-35-49(40-57(54)58)59(47-25-13-7-14-26-47)48-33-30-43(31-34-48)42-20-9-5-10-21-42/h3-40H,2H2,1H3/b4-3-,19-8-.

What are the key properties of 9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-phenanthren-9-yl-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine?

9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-phenanthren-9-yl-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine has a molecular weight of 753.99 g/mol, XLogP of 15.80, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-phenanthren-9-yl-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine is sourced from PubChem (CID 118500632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).