2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine

C68H47N3 — CID 59754912

About 2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine

2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine (PubChem CID 59754912) has the molecular formula C68H47N3 and a molecular weight of 906.15 g/mol. Its IUPAC name is 2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine.

Molecular Properties

• Compound Name: 2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine
• PubChem CID: 59754912
• Molecular Formula: C68H47N3
• Molecular Weight: 906.15 g/mol
• Exact Mass: 905.38
• IUPAC Name: 2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(ccc5cc(N(c6ccccc6)c6ccc7c(ccc8cc(N(c9ccccc9)c9cccc%10ccccc9%10)ccc87)c6)ccc54)c3)cc2)cc1
• InChI: InChI=1S/C68H47N3/c1-5-16-48(17-6-1)49-32-34-58(35-33-49)69(55-20-7-2-8-21-55)59-36-40-63-51(44-59)28-29-52-45-60(37-41-64(52)63)70(56-22-9-3-10-23-56)61-38-42-65-53(46-61)30-31-54-47-62(39-43-66(54)65)71(57-24-11-4-12-25-57)68-27-15-19-50-18-13-14-26-67(50)68/h1-47H
• InChIKey: HNRYXQSWRLPIIE-UHFFFAOYSA-N
• XLogP: 19.53
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.15
LogP ≤ 5	19.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine?

The IUPAC name of 2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine (CID 59754912) is 2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine.

What is the SMILES notation for 2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine?

The canonical SMILES for 2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine is c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(ccc5cc(N(c6ccccc6)c6ccc7c(ccc8cc(N(c9ccccc9)c9cccc%10ccccc9%10)ccc87)c6)ccc54)c3)cc2)cc1.

What is the InChIKey of 2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine?

The InChIKey is HNRYXQSWRLPIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H47N3/c1-5-16-48(17-6-1)49-32-34-58(35-33-49)69(55-20-7-2-8-21-55)59-36-40-63-51(44-59)28-29-52-45-60(37-41-64(52)63)70(56-22-9-3-10-23-56)61-38-42-65-53(46-61)30-31-54-47-62(39-43-66(54)65)71(57-24-11-4-12-25-57)68-27-15-19-50-18-13-14-26-67(50)68/h1-47H.

What are the key properties of 2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine?

2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine has a molecular weight of 906.15 g/mol, XLogP of 19.53, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine is sourced from PubChem (CID 59754912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).