4-[4-[2-[4-[10-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]ethenyl]-N-pyridin-2-ylanilino]benzonitrile

C65H45N3 — CID 123561189

About 4-[4-[2-[4-[10-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]ethenyl]-N-pyridin-2-ylanilino]benzonitrile

4-[4-[2-[4-[10-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]ethenyl]-N-pyridin-2-ylanilino]benzonitrile (PubChem CID 123561189) has the molecular formula C65H45N3 and a molecular weight of 868.10 g/mol. Its IUPAC name is 4-[4-[2-[4-[10-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]ethenyl]-N-pyridin-2-ylanilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[10-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]ethenyl]-N-pyridin-2-ylanilino]benzonitrile
• PubChem CID: 123561189
• Molecular Formula: C65H45N3
• Molecular Weight: 868.10 g/mol
• Exact Mass: 867.36
• IUPAC Name: 4-[4-[2-[4-[10-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]ethenyl]-N-pyridin-2-ylanilino]benzonitrile
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4c5ccccc5c(-c5ccc(C=Cc6ccc(N(c7ccc(C#N)cc7)c7ccccn7)cc6)cc5)c5ccccc45)c4ccccc34)cc21
• InChI: InChI=1S/C65H45N3/c1-65(2)60-20-10-9-15-53(60)54-37-32-47(41-61(54)65)50-38-39-59(52-14-4-3-13-51(50)52)64-57-18-7-5-16-55(57)63(56-17-6-8-19-58(56)64)46-30-24-43(25-31-46)22-23-44-26-33-48(34-27-44)68(62-21-11-12-40-67-62)49-35-28-45(42-66)29-36-49/h3-41H,1-2H3
• InChIKey: KYACBIXBBIQEPZ-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 39.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.10
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[4-[2-[4-[10-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]ethenyl]-N-pyridin-2-ylanilino]benzonitrile?

The IUPAC name of 4-[4-[2-[4-[10-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]ethenyl]-N-pyridin-2-ylanilino]benzonitrile (CID 123561189) is 4-[4-[2-[4-[10-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]ethenyl]-N-pyridin-2-ylanilino]benzonitrile.

What is the SMILES notation for 4-[4-[2-[4-[10-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]ethenyl]-N-pyridin-2-ylanilino]benzonitrile?

The canonical SMILES for 4-[4-[2-[4-[10-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]ethenyl]-N-pyridin-2-ylanilino]benzonitrile is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4c5ccccc5c(-c5ccc(C=Cc6ccc(N(c7ccc(C#N)cc7)c7ccccn7)cc6)cc5)c5ccccc45)c4ccccc34)cc21.

What is the InChIKey of 4-[4-[2-[4-[10-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]ethenyl]-N-pyridin-2-ylanilino]benzonitrile?

The InChIKey is KYACBIXBBIQEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H45N3/c1-65(2)60-20-10-9-15-53(60)54-37-32-47(41-61(54)65)50-38-39-59(52-14-4-3-13-51(50)52)64-57-18-7-5-16-55(57)63(56-17-6-8-19-58(56)64)46-30-24-43(25-31-46)22-23-44-26-33-48(34-27-44)68(62-21-11-12-40-67-62)49-35-28-45(42-66)29-36-49/h3-41H,1-2H3.

What are the key properties of 4-[4-[2-[4-[10-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]ethenyl]-N-pyridin-2-ylanilino]benzonitrile?

4-[4-[2-[4-[10-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]ethenyl]-N-pyridin-2-ylanilino]benzonitrile has a molecular weight of 868.10 g/mol, XLogP of 17.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[10-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]ethenyl]-N-pyridin-2-ylanilino]benzonitrile is sourced from PubChem (CID 123561189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).