N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine

C54H39N — CID 145276633

About N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine

N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine (PubChem CID 145276633) has the molecular formula C54H39N and a molecular weight of 701.91 g/mol. Its IUPAC name is N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine
• PubChem CID: 145276633
• Molecular Formula: C54H39N
• Molecular Weight: 701.91 g/mol
• Exact Mass: 701.31
• IUPAC Name: N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine
• SMILES: C=C/C(=C\C=C/C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3c2ccc2ccccc32)cc1
• InChI: InChI=1S/C54H39N/c1-3-5-15-37(4-2)39-24-29-42(30-25-39)55(43-31-26-40(27-32-43)38-16-7-6-8-17-38)44-33-34-47-46-20-11-13-22-49(46)54(52(47)36-44)50-23-14-12-21-48(50)53-45-19-10-9-18-41(45)28-35-51(53)54/h3-36H,2H2,1H3/b5-3-,37-15+
• InChIKey: GUWFWLANBZYJBP-LRDSHUGLSA-N
• XLogP: 14.47
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.91
LogP ≤ 5	14.47
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 N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine?

The IUPAC name of N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine (CID 145276633) is N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine.

What is the SMILES notation for N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine?

The canonical SMILES for N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine is C=C/C(=C\C=C/C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3c2ccc2ccccc32)cc1.

What is the InChIKey of N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine?

The InChIKey is GUWFWLANBZYJBP-LRDSHUGLSA-N. The full InChI is InChI=1S/C54H39N/c1-3-5-15-37(4-2)39-24-29-42(30-25-39)55(43-31-26-40(27-32-43)38-16-7-6-8-17-38)44-33-34-47-46-20-11-13-22-49(46)54(52(47)36-44)50-23-14-12-21-48(50)53-45-19-10-9-18-41(45)28-35-51(53)54/h3-36H,2H2,1H3/b5-3-,37-15+.

What are the key properties of N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine?

N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine has a molecular weight of 701.91 g/mol, XLogP of 14.47, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine is sourced from PubChem (CID 145276633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).