N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-ylaniline

C70H45NO — CID 169064782

About N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-ylaniline

N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-ylaniline (PubChem CID 169064782) has the molecular formula C70H45NO and a molecular weight of 916.14 g/mol. Its IUPAC name is N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-ylaniline.

Molecular Properties

• Compound Name: N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-ylaniline
• PubChem CID: 169064782
• Molecular Formula: C70H45NO
• Molecular Weight: 916.14 g/mol
• Exact Mass: 915.35
• IUPAC Name: N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-ylaniline
• SMILES: c1ccc(-c2c(-c3ccccc3)c3cc(-c4cccc(N(c5cccc(-c6cccc7ccccc67)c5)c5ccccc5-c5cccc6oc7c8ccccc8ccc7c56)c4)ccc3c3ccccc23)cc1
• InChI: InChI=1S/C70H45NO/c1-3-21-48(22-4-1)67-61-34-12-11-32-58(61)59-41-40-51(45-64(59)68(67)49-23-5-2-6-24-49)50-26-15-28-53(43-50)71(54-29-16-27-52(44-54)56-35-17-25-46-19-7-9-30-55(46)56)65-37-14-13-33-60(65)62-36-18-38-66-69(62)63-42-39-47-20-8-10-31-57(47)70(63)72-66/h1-45H
• InChIKey: LLNPZXZKPKFLAF-UHFFFAOYSA-N
• XLogP: 20.00
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.14
LogP ≤ 5	20.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-ylaniline?

The IUPAC name of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-ylaniline (CID 169064782) is N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-ylaniline.

What is the SMILES notation for N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-ylaniline?

The canonical SMILES for N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-ylaniline is c1ccc(-c2c(-c3ccccc3)c3cc(-c4cccc(N(c5cccc(-c6cccc7ccccc67)c5)c5ccccc5-c5cccc6oc7c8ccccc8ccc7c56)c4)ccc3c3ccccc23)cc1.

What is the InChIKey of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-ylaniline?

The InChIKey is LLNPZXZKPKFLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H45NO/c1-3-21-48(22-4-1)67-61-34-12-11-32-58(61)59-41-40-51(45-64(59)68(67)49-23-5-2-6-24-49)50-26-15-28-53(43-50)71(54-29-16-27-52(44-54)56-35-17-25-46-19-7-9-30-55(46)56)65-37-14-13-33-60(65)62-36-18-38-66-69(62)63-42-39-47-20-8-10-31-57(47)70(63)72-66/h1-45H.

What are the key properties of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-ylaniline?

N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-ylaniline has a molecular weight of 916.14 g/mol, XLogP of 20.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-ylaniline is sourced from PubChem (CID 169064782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).