N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline

C58H55N — CID 156827085

About N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline

N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline (PubChem CID 156827085) has the molecular formula C58H55N and a molecular weight of 766.09 g/mol. Its IUPAC name is N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline.

Molecular Properties

• Compound Name: N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline
• PubChem CID: 156827085
• Molecular Formula: C58H55N
• Molecular Weight: 766.09 g/mol
• Exact Mass: 765.43
• IUPAC Name: N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline
• SMILES: C=C/C=C(\C=C/CC)c1ccc(N(c2cccc(-c3ccc4c(c3)-c3ccccc3C4(C)C)c2)c2cccc(-c3cccc(-c4ccccc4C(C)CC)c3C)c2)cc1
• InChI: InChI=1S/C58H55N/c1-8-11-20-42(19-9-2)43-31-34-47(35-32-43)59(48-23-16-21-44(37-48)45-33-36-57-55(39-45)54-27-14-15-30-56(54)58(57,6)7)49-24-17-22-46(38-49)51-28-18-29-52(41(51)5)53-26-13-12-25-50(53)40(4)10-3/h9,11-40H,2,8,10H2,1,3-7H3/b20-11-,42-19+
• InChIKey: NDIOOOWNSWOUGM-NLMQWMQKSA-N
• XLogP: 16.82
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.09
LogP ≤ 5	16.82
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-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline?

The IUPAC name of N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline (CID 156827085) is N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline.

What is the SMILES notation for N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline?

The canonical SMILES for N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline is C=C/C=C(\C=C/CC)c1ccc(N(c2cccc(-c3ccc4c(c3)-c3ccccc3C4(C)C)c2)c2cccc(-c3cccc(-c4ccccc4C(C)CC)c3C)c2)cc1.

What is the InChIKey of N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline?

The InChIKey is NDIOOOWNSWOUGM-NLMQWMQKSA-N. The full InChI is InChI=1S/C58H55N/c1-8-11-20-42(19-9-2)43-31-34-47(35-32-43)59(48-23-16-21-44(37-48)45-33-36-57-55(39-45)54-27-14-15-30-56(54)58(57,6)7)49-24-17-22-46(38-49)51-28-18-29-52(41(51)5)53-26-13-12-25-50(53)40(4)10-3/h9,11-40H,2,8,10H2,1,3-7H3/b20-11-,42-19+.

What are the key properties of N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline?

N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline has a molecular weight of 766.09 g/mol, XLogP of 16.82, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline is sourced from PubChem (CID 156827085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).