2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine

C76H54N4 — CID 59754854

About 2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine

2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine (PubChem CID 59754854) has the molecular formula C76H54N4 and a molecular weight of 1023.30 g/mol. Its IUPAC name is 2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine.

Molecular Properties

• Compound Name: 2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine
• PubChem CID: 59754854
• Molecular Formula: C76H54N4
• Molecular Weight: 1023.30 g/mol
• Exact Mass: 1022.43
• IUPAC Name: 2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(ccc4cc(N(c5ccccc5)c5ccc(-c6ccc(N(c7ccccc7)c7ccc8c(ccc9cc(N(c%10ccccc%10)c%10ccccc%10)ccc98)c7)cc6)cc5)ccc43)c2)cc1
• InChI: InChI=1S/C76H54N4/c1-7-19-61(20-8-1)77(62-21-9-2-10-22-62)69-43-47-73-57(51-69)31-33-59-53-71(45-49-75(59)73)79(65-27-15-5-16-28-65)67-39-35-55(36-40-67)56-37-41-68(42-38-56)80(66-29-17-6-18-30-66)72-46-50-76-60(54-72)34-32-58-52-70(44-48-74(58)76)78(63-23-11-3-12-24-63)64-25-13-4-14-26-64/h1-54H
• InChIKey: IQESVWAOLAVACY-UHFFFAOYSA-N
• XLogP: 21.85
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.30
LogP ≤ 5	21.85
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,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine?

The IUPAC name of 2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine (CID 59754854) is 2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine.

What is the SMILES notation for 2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine?

The canonical SMILES for 2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine is c1ccc(N(c2ccccc2)c2ccc3c(ccc4cc(N(c5ccccc5)c5ccc(-c6ccc(N(c7ccccc7)c7ccc8c(ccc9cc(N(c%10ccccc%10)c%10ccccc%10)ccc98)c7)cc6)cc5)ccc43)c2)cc1.

What is the InChIKey of 2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine?

The InChIKey is IQESVWAOLAVACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H54N4/c1-7-19-61(20-8-1)77(62-21-9-2-10-22-62)69-43-47-73-57(51-69)31-33-59-53-71(45-49-75(59)73)79(65-27-15-5-16-28-65)67-39-35-55(36-40-67)56-37-41-68(42-38-56)80(66-29-17-6-18-30-66)72-46-50-76-60(54-72)34-32-58-52-70(44-48-74(58)76)78(63-23-11-3-12-24-63)64-25-13-4-14-26-64/h1-54H.

What are the key properties of 2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine?

2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine has a molecular weight of 1023.30 g/mol, XLogP of 21.85, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine is sourced from PubChem (CID 59754854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).