4-N,4-N-bis[4-[10-(2,2-diphenylethenyl)anthracen-9-yl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine

C86H60N2 — CID 22253825

About 4-N,4-N-bis[4-[10-(2,2-diphenylethenyl)anthracen-9-yl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine

4-N,4-N-bis[4-[10-(2,2-diphenylethenyl)anthracen-9-yl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine (PubChem CID 22253825) has the molecular formula C86H60N2 and a molecular weight of 1121.44 g/mol. Its IUPAC name is 4-N,4-N-bis[4-[10-(2,2-diphenylethenyl)anthracen-9-yl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N,4-N-bis[4-[10-(2,2-diphenylethenyl)anthracen-9-yl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
• PubChem CID: 22253825
• Molecular Formula: C86H60N2
• Molecular Weight: 1121.44 g/mol
• Exact Mass: 1120.48
• IUPAC Name: 4-N,4-N-bis[4-[10-(2,2-diphenylethenyl)anthracen-9-yl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
• SMILES: C(=C(c1ccccc1)c1ccccc1)c1c2ccccc2c(-c2ccc(N(c3ccc(-c4c5ccccc5c(C=C(c5ccccc5)c5ccccc5)c5ccccc45)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)c2ccccc12
• InChI: InChI=1S/C86H60N2/c1-7-27-61(28-8-1)81(62-29-9-2-10-30-62)59-83-73-39-19-23-43-77(73)85(78-44-24-20-40-74(78)83)65-47-51-69(52-48-65)88(72-57-55-71(56-58-72)87(67-35-15-5-16-36-67)68-37-17-6-18-38-68)70-53-49-66(50-54-70)86-79-45-25-21-41-75(79)84(76-42-22-26-46-80(76)86)60-82(63-31-11-3-12-32-63)64-33-13-4-14-34-64/h1-60H
• InChIKey: ZVMCFDHJEGDQEJ-UHFFFAOYSA-N
• XLogP: 23.75
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.44
LogP ≤ 5	23.75
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-N,4-N-bis[4-[10-(2,2-diphenylethenyl)anthracen-9-yl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine?

The IUPAC name of 4-N,4-N-bis[4-[10-(2,2-diphenylethenyl)anthracen-9-yl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine (CID 22253825) is 4-N,4-N-bis[4-[10-(2,2-diphenylethenyl)anthracen-9-yl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine.

What is the SMILES notation for 4-N,4-N-bis[4-[10-(2,2-diphenylethenyl)anthracen-9-yl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine?

The canonical SMILES for 4-N,4-N-bis[4-[10-(2,2-diphenylethenyl)anthracen-9-yl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine is C(=C(c1ccccc1)c1ccccc1)c1c2ccccc2c(-c2ccc(N(c3ccc(-c4c5ccccc5c(C=C(c5ccccc5)c5ccccc5)c5ccccc45)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)c2ccccc12.

What is the InChIKey of 4-N,4-N-bis[4-[10-(2,2-diphenylethenyl)anthracen-9-yl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine?

The InChIKey is ZVMCFDHJEGDQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H60N2/c1-7-27-61(28-8-1)81(62-29-9-2-10-30-62)59-83-73-39-19-23-43-77(73)85(78-44-24-20-40-74(78)83)65-47-51-69(52-48-65)88(72-57-55-71(56-58-72)87(67-35-15-5-16-36-67)68-37-17-6-18-38-68)70-53-49-66(50-54-70)86-79-45-25-21-41-75(79)84(76-42-22-26-46-80(76)86)60-82(63-31-11-3-12-32-63)64-33-13-4-14-34-64/h1-60H.

What are the key properties of 4-N,4-N-bis[4-[10-(2,2-diphenylethenyl)anthracen-9-yl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine?

4-N,4-N-bis[4-[10-(2,2-diphenylethenyl)anthracen-9-yl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine has a molecular weight of 1121.44 g/mol, XLogP of 23.75, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,4-N-bis[4-[10-(2,2-diphenylethenyl)anthracen-9-yl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 22253825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).