3-N,10-N-bis(3,5-diphenylphenyl)-3-N,10-N,7,14-tetraphenylnaphtho[1,2-b]phenanthrene-3,10-diamine

C82H56N2 — CID 118912616

About 3-N,10-N-bis(3,5-diphenylphenyl)-3-N,10-N,7,14-tetraphenylnaphtho[1,2-b]phenanthrene-3,10-diamine

3-N,10-N-bis(3,5-diphenylphenyl)-3-N,10-N,7,14-tetraphenylnaphtho[1,2-b]phenanthrene-3,10-diamine (PubChem CID 118912616) has the molecular formula C82H56N2 and a molecular weight of 1069.36 g/mol. Its IUPAC name is 3-N,10-N-bis(3,5-diphenylphenyl)-3-N,10-N,7,14-tetraphenylnaphtho[1,2-b]phenanthrene-3,10-diamine.

Molecular Properties

• Compound Name: 3-N,10-N-bis(3,5-diphenylphenyl)-3-N,10-N,7,14-tetraphenylnaphtho[1,2-b]phenanthrene-3,10-diamine
• PubChem CID: 118912616
• Molecular Formula: C82H56N2
• Molecular Weight: 1069.36 g/mol
• Exact Mass: 1068.44
• IUPAC Name: 3-N,10-N-bis(3,5-diphenylphenyl)-3-N,10-N,7,14-tetraphenylnaphtho[1,2-b]phenanthrene-3,10-diamine
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(N(c3ccccc3)c3ccc4c(ccc5c(-c6ccccc6)c6c(ccc7cc(N(c8ccccc8)c8cc(-c9ccccc9)cc(-c9ccccc9)c8)ccc76)c(-c6ccccc6)c54)c3)c2)cc1
• InChI: InChI=1S/C82H56N2/c1-9-25-57(26-10-1)65-49-66(58-27-11-2-12-28-58)54-73(53-65)83(69-37-21-7-22-38-69)71-43-47-75-63(51-71)41-45-77-80(62-35-19-6-20-36-62)82-76-48-44-72(52-64(76)42-46-78(82)79(81(75)77)61-33-17-5-18-34-61)84(70-39-23-8-24-40-70)74-55-67(59-29-13-3-14-30-59)50-68(56-74)60-31-15-4-16-32-60/h1-56H
• InChIKey: GYKMIFDOLFDNBB-UHFFFAOYSA-N
• XLogP: 23.24
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.36
LogP ≤ 5	23.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N,10-N-bis(3,5-diphenylphenyl)-3-N,10-N,7,14-tetraphenylnaphtho[1,2-b]phenanthrene-3,10-diamine?

The IUPAC name of 3-N,10-N-bis(3,5-diphenylphenyl)-3-N,10-N,7,14-tetraphenylnaphtho[1,2-b]phenanthrene-3,10-diamine (CID 118912616) is 3-N,10-N-bis(3,5-diphenylphenyl)-3-N,10-N,7,14-tetraphenylnaphtho[1,2-b]phenanthrene-3,10-diamine.

What is the SMILES notation for 3-N,10-N-bis(3,5-diphenylphenyl)-3-N,10-N,7,14-tetraphenylnaphtho[1,2-b]phenanthrene-3,10-diamine?

The canonical SMILES for 3-N,10-N-bis(3,5-diphenylphenyl)-3-N,10-N,7,14-tetraphenylnaphtho[1,2-b]phenanthrene-3,10-diamine is c1ccc(-c2cc(-c3ccccc3)cc(N(c3ccccc3)c3ccc4c(ccc5c(-c6ccccc6)c6c(ccc7cc(N(c8ccccc8)c8cc(-c9ccccc9)cc(-c9ccccc9)c8)ccc76)c(-c6ccccc6)c54)c3)c2)cc1.

What is the InChIKey of 3-N,10-N-bis(3,5-diphenylphenyl)-3-N,10-N,7,14-tetraphenylnaphtho[1,2-b]phenanthrene-3,10-diamine?

The InChIKey is GYKMIFDOLFDNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H56N2/c1-9-25-57(26-10-1)65-49-66(58-27-11-2-12-28-58)54-73(53-65)83(69-37-21-7-22-38-69)71-43-47-75-63(51-71)41-45-77-80(62-35-19-6-20-36-62)82-76-48-44-72(52-64(76)42-46-78(82)79(81(75)77)61-33-17-5-18-34-61)84(70-39-23-8-24-40-70)74-55-67(59-29-13-3-14-30-59)50-68(56-74)60-31-15-4-16-32-60/h1-56H.

What are the key properties of 3-N,10-N-bis(3,5-diphenylphenyl)-3-N,10-N,7,14-tetraphenylnaphtho[1,2-b]phenanthrene-3,10-diamine?

3-N,10-N-bis(3,5-diphenylphenyl)-3-N,10-N,7,14-tetraphenylnaphtho[1,2-b]phenanthrene-3,10-diamine has a molecular weight of 1069.36 g/mol, XLogP of 23.24, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,10-N-bis(3,5-diphenylphenyl)-3-N,10-N,7,14-tetraphenylnaphtho[1,2-b]phenanthrene-3,10-diamine is sourced from PubChem (CID 118912616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).