2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine

C84H58N4 — CID 59754883

About 2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine

2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine (PubChem CID 59754883) has the molecular formula C84H58N4 and a molecular weight of 1123.42 g/mol. Its IUPAC name is 2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine.

Molecular Properties

• Compound Name: 2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine
• PubChem CID: 59754883
• Molecular Formula: C84H58N4
• Molecular Weight: 1123.42 g/mol
• Exact Mass: 1122.47
• IUPAC Name: 2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(ccc4cc(N(c5ccc(-c6ccc(N(c7ccc8c(ccc9cc(N(c%10ccccc%10)c%10ccccc%10)ccc98)c7)c7cccc8ccccc78)cc6)cc5)c5cccc6ccccc56)ccc43)c2)cc1
• InChI: InChI=1S/C84H58N4/c1-5-23-67(24-6-1)85(68-25-7-2-8-26-68)73-47-51-77-63(55-73)35-37-65-57-75(49-53-79(65)77)87(83-33-17-21-61-19-13-15-31-81(61)83)71-43-39-59(40-44-71)60-41-45-72(46-42-60)88(84-34-18-22-62-20-14-16-32-82(62)84)76-50-54-80-66(58-76)38-36-64-56-74(48-52-78(64)80)86(69-27-9-3-10-28-69)70-29-11-4-12-30-70/h1-58H
• InChIKey: IDJPZRLTUGHTOM-UHFFFAOYSA-N
• XLogP: 24.15
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.42
LogP ≤ 5	24.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine?

The IUPAC name of 2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine (CID 59754883) is 2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine.

What is the SMILES notation for 2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine?

The canonical SMILES for 2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine is c1ccc(N(c2ccccc2)c2ccc3c(ccc4cc(N(c5ccc(-c6ccc(N(c7ccc8c(ccc9cc(N(c%10ccccc%10)c%10ccccc%10)ccc98)c7)c7cccc8ccccc78)cc6)cc5)c5cccc6ccccc56)ccc43)c2)cc1.

What is the InChIKey of 2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine?

The InChIKey is IDJPZRLTUGHTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H58N4/c1-5-23-67(24-6-1)85(68-25-7-2-8-26-68)73-47-51-77-63(55-73)35-37-65-57-75(49-53-79(65)77)87(83-33-17-21-61-19-13-15-31-81(61)83)71-43-39-59(40-44-71)60-41-45-72(46-42-60)88(84-34-18-22-62-20-14-16-32-82(62)84)76-50-54-80-66(58-76)38-36-64-56-74(48-52-78(64)80)86(69-27-9-3-10-28-69)70-29-11-4-12-30-70/h1-58H.

What are the key properties of 2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine?

2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine has a molecular weight of 1123.42 g/mol, XLogP of 24.15, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine is sourced from PubChem (CID 59754883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).