4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline

C66H48N2 — CID 88888011

About 4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline

4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline (PubChem CID 88888011) has the molecular formula C66H48N2 and a molecular weight of 869.12 g/mol. Its IUPAC name is 4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline
• PubChem CID: 88888011
• Molecular Formula: C66H48N2
• Molecular Weight: 869.12 g/mol
• Exact Mass: 868.38
• IUPAC Name: 4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline
• SMILES: C(=C/c1ccc2c(-c3ccccc3)c(-c3ccccc3)c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3c2c1)\c1ccc(N(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C66H48N2/c1-7-19-53(20-8-1)65-61-45-39-51(33-31-49-35-41-59(42-36-49)67(55-23-11-3-12-24-55)56-25-13-4-14-26-56)47-63(61)64-48-52(40-46-62(64)66(65)54-21-9-2-10-22-54)34-32-50-37-43-60(44-38-50)68(57-27-15-5-16-28-57)58-29-17-6-18-30-58/h1-48H/b33-31+,34-32+
• InChIKey: AWNDCRVLRKXJCV-FMWAKIAMSA-N
• XLogP: 18.61
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.12
LogP ≤ 5	18.61
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline?

The IUPAC name of 4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline (CID 88888011) is 4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline?

The canonical SMILES for 4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline is C(=C/c1ccc2c(-c3ccccc3)c(-c3ccccc3)c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3c2c1)\c1ccc(N(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline?

The InChIKey is AWNDCRVLRKXJCV-FMWAKIAMSA-N. The full InChI is InChI=1S/C66H48N2/c1-7-19-53(20-8-1)65-61-45-39-51(33-31-49-35-41-59(42-36-49)67(55-23-11-3-12-24-55)56-25-13-4-14-26-56)47-63(61)64-48-52(40-46-62(64)66(65)54-21-9-2-10-22-54)34-32-50-37-43-60(44-38-50)68(57-27-15-5-16-28-57)58-29-17-6-18-30-58/h1-48H/b33-31+,34-32+.

What are the key properties of 4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline?

4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline has a molecular weight of 869.12 g/mol, XLogP of 18.61, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 88888011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).