4-[2-[4-[10-[4-[1,2-diphenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anthracen-9-yl]phenyl]-1,2-diphenylethenyl]-N,N-diphenylaniline

C90H64N2 — CID 72511527

About 4-[2-[4-[10-[4-[1,2-diphenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anthracen-9-yl]phenyl]-1,2-diphenylethenyl]-N,N-diphenylaniline

4-[2-[4-[10-[4-[1,2-diphenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anthracen-9-yl]phenyl]-1,2-diphenylethenyl]-N,N-diphenylaniline (PubChem CID 72511527) has the molecular formula C90H64N2 and a molecular weight of 1173.52 g/mol. Its IUPAC name is 4-[2-[4-[10-[4-[1,2-diphenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anthracen-9-yl]phenyl]-1,2-diphenylethenyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[2-[4-[10-[4-[1,2-diphenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anthracen-9-yl]phenyl]-1,2-diphenylethenyl]-N,N-diphenylaniline
• PubChem CID: 72511527
• Molecular Formula: C90H64N2
• Molecular Weight: 1173.52 g/mol
• Exact Mass: 1172.51
• IUPAC Name: 4-[2-[4-[10-[4-[1,2-diphenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anthracen-9-yl]phenyl]-1,2-diphenylethenyl]-N,N-diphenylaniline
• SMILES: c1ccc(C(=C(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc(-c3c4ccccc4c(-c4ccc(C(=C(c5ccccc5)c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccccc5)cc4)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C90H64N2/c1-9-29-65(30-10-1)85(87(67-33-13-3-14-34-67)71-57-61-79(62-58-71)91(75-37-17-5-18-38-75)76-39-19-6-20-40-76)69-49-53-73(54-50-69)89-81-45-25-27-47-83(81)90(84-48-28-26-46-82(84)89)74-55-51-70(52-56-74)86(66-31-11-2-12-32-66)88(68-35-15-4-16-36-68)72-59-63-80(64-60-72)92(77-41-21-7-22-42-77)78-43-23-8-24-44-78/h1-64H
• InChIKey: VNCZMNNOEVICKB-UHFFFAOYSA-N
• XLogP: 24.28
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1173.52
LogP ≤ 5	24.28
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[10-[4-[1,2-diphenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anthracen-9-yl]phenyl]-1,2-diphenylethenyl]-N,N-diphenylaniline?

The IUPAC name of 4-[2-[4-[10-[4-[1,2-diphenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anthracen-9-yl]phenyl]-1,2-diphenylethenyl]-N,N-diphenylaniline (CID 72511527) is 4-[2-[4-[10-[4-[1,2-diphenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anthracen-9-yl]phenyl]-1,2-diphenylethenyl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[2-[4-[10-[4-[1,2-diphenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anthracen-9-yl]phenyl]-1,2-diphenylethenyl]-N,N-diphenylaniline?

The canonical SMILES for 4-[2-[4-[10-[4-[1,2-diphenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anthracen-9-yl]phenyl]-1,2-diphenylethenyl]-N,N-diphenylaniline is c1ccc(C(=C(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc(-c3c4ccccc4c(-c4ccc(C(=C(c5ccccc5)c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccccc5)cc4)c4ccccc34)cc2)cc1.

What is the InChIKey of 4-[2-[4-[10-[4-[1,2-diphenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anthracen-9-yl]phenyl]-1,2-diphenylethenyl]-N,N-diphenylaniline?

The InChIKey is VNCZMNNOEVICKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H64N2/c1-9-29-65(30-10-1)85(87(67-33-13-3-14-34-67)71-57-61-79(62-58-71)91(75-37-17-5-18-38-75)76-39-19-6-20-40-76)69-49-53-73(54-50-69)89-81-45-25-27-47-83(81)90(84-48-28-26-46-82(84)89)74-55-51-70(52-56-74)86(66-31-11-2-12-32-66)88(68-35-15-4-16-36-68)72-59-63-80(64-60-72)92(77-41-21-7-22-42-77)78-43-23-8-24-44-78/h1-64H.

What are the key properties of 4-[2-[4-[10-[4-[1,2-diphenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anthracen-9-yl]phenyl]-1,2-diphenylethenyl]-N,N-diphenylaniline?

4-[2-[4-[10-[4-[1,2-diphenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anthracen-9-yl]phenyl]-1,2-diphenylethenyl]-N,N-diphenylaniline has a molecular weight of 1173.52 g/mol, XLogP of 24.28, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[10-[4-[1,2-diphenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anthracen-9-yl]phenyl]-1,2-diphenylethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 72511527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).