5-[9-(3,5-diphenylphenyl)-2,7-dimethylfluoren-9-yl]-3-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine

C87H66N2 — CID 87412480

About 5-[9-(3,5-diphenylphenyl)-2,7-dimethylfluoren-9-yl]-3-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine

5-[9-(3,5-diphenylphenyl)-2,7-dimethylfluoren-9-yl]-3-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 87412480) has the molecular formula C87H66N2 and a molecular weight of 1139.50 g/mol. Its IUPAC name is 5-[9-(3,5-diphenylphenyl)-2,7-dimethylfluoren-9-yl]-3-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-[9-(3,5-diphenylphenyl)-2,7-dimethylfluoren-9-yl]-3-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine
• PubChem CID: 87412480
• Molecular Formula: C87H66N2
• Molecular Weight: 1139.50 g/mol
• Exact Mass: 1138.52
• IUPAC Name: 5-[9-(3,5-diphenylphenyl)-2,7-dimethylfluoren-9-yl]-3-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine
• SMILES: C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc(C3(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc(C)ccc4-c4ccc(C)cc43)c2)cc1
• InChI: InChI=1S/C87H66N2/c1-5-22-63(6-2)69-35-43-77(44-36-69)88(78-45-37-70(38-46-78)64-23-12-7-13-24-64)81-58-76(59-82(60-81)89(79-47-39-71(40-48-79)65-25-14-8-15-26-65)80-49-41-72(42-50-80)66-27-16-9-17-28-66)87(85-53-61(3)33-51-83(85)84-52-34-62(4)54-86(84)87)75-56-73(67-29-18-10-19-30-67)55-74(57-75)68-31-20-11-21-32-68/h5-60H,1-2H2,3-4H3/b63-22+
• InChIKey: DWIYXEZMZQUKCC-IGEBFVRYSA-N
• XLogP: 23.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.50
LogP ≤ 5	23.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[9-(3,5-diphenylphenyl)-2,7-dimethylfluoren-9-yl]-3-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine?

The IUPAC name of 5-[9-(3,5-diphenylphenyl)-2,7-dimethylfluoren-9-yl]-3-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine (CID 87412480) is 5-[9-(3,5-diphenylphenyl)-2,7-dimethylfluoren-9-yl]-3-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine.

What is the SMILES notation for 5-[9-(3,5-diphenylphenyl)-2,7-dimethylfluoren-9-yl]-3-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine?

The canonical SMILES for 5-[9-(3,5-diphenylphenyl)-2,7-dimethylfluoren-9-yl]-3-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine is C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc(C3(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc(C)ccc4-c4ccc(C)cc43)c2)cc1.

What is the InChIKey of 5-[9-(3,5-diphenylphenyl)-2,7-dimethylfluoren-9-yl]-3-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine?

The InChIKey is DWIYXEZMZQUKCC-IGEBFVRYSA-N. The full InChI is InChI=1S/C87H66N2/c1-5-22-63(6-2)69-35-43-77(44-36-69)88(78-45-37-70(38-46-78)64-23-12-7-13-24-64)81-58-76(59-82(60-81)89(79-47-39-71(40-48-79)65-25-14-8-15-26-65)80-49-41-72(42-50-80)66-27-16-9-17-28-66)87(85-53-61(3)33-51-83(85)84-52-34-62(4)54-86(84)87)75-56-73(67-29-18-10-19-30-67)55-74(57-75)68-31-20-11-21-32-68/h5-60H,1-2H2,3-4H3/b63-22+.

What are the key properties of 5-[9-(3,5-diphenylphenyl)-2,7-dimethylfluoren-9-yl]-3-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine?

5-[9-(3,5-diphenylphenyl)-2,7-dimethylfluoren-9-yl]-3-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 1139.50 g/mol, XLogP of 23.70, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-(3,5-diphenylphenyl)-2,7-dimethylfluoren-9-yl]-3-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 87412480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).