N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline

C80H52N2 — CID 155614851

About N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline

N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline (PubChem CID 155614851) has the molecular formula C80H52N2 and a molecular weight of 1041.31 g/mol. Its IUPAC name is N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline.

Molecular Properties

• Compound Name: N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline
• PubChem CID: 155614851
• Molecular Formula: C80H52N2
• Molecular Weight: 1041.31 g/mol
• Exact Mass: 1040.41
• IUPAC Name: N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline
• SMILES: C(#Cc1cc(-c2ccccc2-c2ccccc2)c2ccc3c(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc(-c4ccccc4-c4ccccc4)c4ccc1c2c34)c1ccc(N(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C80H52N2/c1-7-23-59(24-8-1)69-35-19-21-37-73(69)77-55-61(45-39-57-41-47-67(48-42-57)81(63-27-11-3-12-28-63)64-29-13-4-14-30-64)71-52-54-76-78(74-38-22-20-36-70(74)60-25-9-2-10-26-60)56-62(72-51-53-75(77)79(71)80(72)76)46-40-58-43-49-68(50-44-58)82(65-31-15-5-16-32-65)66-33-17-6-18-34-66/h1-38,41-44,47-56H
• InChIKey: SBFMCOJUBCBQGL-UHFFFAOYSA-N
• XLogP: 20.99
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.31
LogP ≤ 5	20.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline?

The IUPAC name of N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline (CID 155614851) is N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline.

What is the SMILES notation for N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline?

The canonical SMILES for N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline is C(#Cc1cc(-c2ccccc2-c2ccccc2)c2ccc3c(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc(-c4ccccc4-c4ccccc4)c4ccc1c2c34)c1ccc(N(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline?

The InChIKey is SBFMCOJUBCBQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H52N2/c1-7-23-59(24-8-1)69-35-19-21-37-73(69)77-55-61(45-39-57-41-47-67(48-42-57)81(63-27-11-3-12-28-63)64-29-13-4-14-30-64)71-52-54-76-78(74-38-22-20-36-70(74)60-25-9-2-10-26-60)56-62(72-51-53-75(77)79(71)80(72)76)46-40-58-43-49-68(50-44-58)82(65-31-15-5-16-32-65)66-33-17-6-18-34-66/h1-38,41-44,47-56H.

What are the key properties of N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline?

N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline has a molecular weight of 1041.31 g/mol, XLogP of 20.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline is sourced from PubChem (CID 155614851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).