N-[4-(3,5-diphenylphenyl)phenyl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)aniline

C67H49N — CID 167235702

About N-[4-(3,5-diphenylphenyl)phenyl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)aniline

N-[4-(3,5-diphenylphenyl)phenyl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)aniline (PubChem CID 167235702) has the molecular formula C67H49N and a molecular weight of 868.14 g/mol. Its IUPAC name is N-[4-(3,5-diphenylphenyl)phenyl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-(3,5-diphenylphenyl)phenyl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)aniline
• PubChem CID: 167235702
• Molecular Formula: C67H49N
• Molecular Weight: 868.14 g/mol
• Exact Mass: 867.39
• IUPAC Name: N-[4-(3,5-diphenylphenyl)phenyl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)aniline
• SMILES: C=C(/C=C\C=C/C)c1ccc(-c2ccc3ccccc3c2)cc1N(c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1)c1ccc(-c2cc3ccccc3c3ccccc23)cc1
• InChI: InChI=1S/C67H49N/c1-3-4-7-18-47(2)62-40-35-55(54-30-29-50-23-12-13-24-53(50)41-54)46-67(62)68(61-38-33-52(34-39-61)66-45-56-25-14-15-26-63(56)64-27-16-17-28-65(64)66)60-36-31-51(32-37-60)59-43-57(48-19-8-5-9-20-48)42-58(44-59)49-21-10-6-11-22-49/h3-46H,2H2,1H3/b4-3-,18-7-
• InChIKey: HTERGGRBTMCEIO-WBEPSJDQSA-N
• XLogP: 19.10
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.14
LogP ≤ 5	19.10
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 N-[4-(3,5-diphenylphenyl)phenyl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)aniline?

The IUPAC name of N-[4-(3,5-diphenylphenyl)phenyl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)aniline (CID 167235702) is N-[4-(3,5-diphenylphenyl)phenyl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)aniline.

What is the SMILES notation for N-[4-(3,5-diphenylphenyl)phenyl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)aniline?

The canonical SMILES for N-[4-(3,5-diphenylphenyl)phenyl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)aniline is C=C(/C=C\C=C/C)c1ccc(-c2ccc3ccccc3c2)cc1N(c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1)c1ccc(-c2cc3ccccc3c3ccccc23)cc1.

What is the InChIKey of N-[4-(3,5-diphenylphenyl)phenyl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)aniline?

The InChIKey is HTERGGRBTMCEIO-WBEPSJDQSA-N. The full InChI is InChI=1S/C67H49N/c1-3-4-7-18-47(2)62-40-35-55(54-30-29-50-23-12-13-24-53(50)41-54)46-67(62)68(61-38-33-52(34-39-61)66-45-56-25-14-15-26-63(56)64-27-16-17-28-65(64)66)60-36-31-51(32-37-60)59-43-57(48-19-8-5-9-20-48)42-58(44-59)49-21-10-6-11-22-49/h3-46H,2H2,1H3/b4-3-,18-7-.

What are the key properties of N-[4-(3,5-diphenylphenyl)phenyl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)aniline?

N-[4-(3,5-diphenylphenyl)phenyl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)aniline has a molecular weight of 868.14 g/mol, XLogP of 19.10, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,5-diphenylphenyl)phenyl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)aniline is sourced from PubChem (CID 167235702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).