4-[N-naphthalen-1-yl-4-[2-[4-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)phenyl]ethenyl]anilino]benzonitrile

C51H40N2 — CID 123501877

About 4-[N-naphthalen-1-yl-4-[2-[4-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)phenyl]ethenyl]anilino]benzonitrile

4-[N-naphthalen-1-yl-4-[2-[4-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)phenyl]ethenyl]anilino]benzonitrile (PubChem CID 123501877) has the molecular formula C51H40N2 and a molecular weight of 680.90 g/mol. Its IUPAC name is 4-[N-naphthalen-1-yl-4-[2-[4-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)phenyl]ethenyl]anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[N-naphthalen-1-yl-4-[2-[4-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)phenyl]ethenyl]anilino]benzonitrile
• PubChem CID: 123501877
• Molecular Formula: C51H40N2
• Molecular Weight: 680.90 g/mol
• Exact Mass: 680.32
• IUPAC Name: 4-[N-naphthalen-1-yl-4-[2-[4-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)phenyl]ethenyl]anilino]benzonitrile
• SMILES: CC1(C)C2=C(c3ccccc31)C(C)(C)c1cc(-c3ccc(C=Cc4ccc(N(c5ccc(C#N)cc5)c5cccc6ccccc56)cc4)cc3)ccc12
• InChI: InChI=1S/C51H40N2/c1-50(2)45-14-8-7-13-43(45)48-49(50)44-31-26-39(32-46(44)51(48,3)4)37-24-18-34(19-25-37)16-17-35-20-27-40(28-21-35)53(41-29-22-36(33-52)23-30-41)47-15-9-11-38-10-5-6-12-42(38)47/h5-32H,1-4H3
• InChIKey: SCHWLGXJRWSGIF-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.90
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[N-naphthalen-1-yl-4-[2-[4-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)phenyl]ethenyl]anilino]benzonitrile?

The IUPAC name of 4-[N-naphthalen-1-yl-4-[2-[4-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)phenyl]ethenyl]anilino]benzonitrile (CID 123501877) is 4-[N-naphthalen-1-yl-4-[2-[4-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)phenyl]ethenyl]anilino]benzonitrile.

What is the SMILES notation for 4-[N-naphthalen-1-yl-4-[2-[4-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)phenyl]ethenyl]anilino]benzonitrile?

The canonical SMILES for 4-[N-naphthalen-1-yl-4-[2-[4-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)phenyl]ethenyl]anilino]benzonitrile is CC1(C)C2=C(c3ccccc31)C(C)(C)c1cc(-c3ccc(C=Cc4ccc(N(c5ccc(C#N)cc5)c5cccc6ccccc56)cc4)cc3)ccc12.

What is the InChIKey of 4-[N-naphthalen-1-yl-4-[2-[4-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)phenyl]ethenyl]anilino]benzonitrile?

The InChIKey is SCHWLGXJRWSGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40N2/c1-50(2)45-14-8-7-13-43(45)48-49(50)44-31-26-39(32-46(44)51(48,3)4)37-24-18-34(19-25-37)16-17-35-20-27-40(28-21-35)53(41-29-22-36(33-52)23-30-41)47-15-9-11-38-10-5-6-12-42(38)47/h5-32H,1-4H3.

What are the key properties of 4-[N-naphthalen-1-yl-4-[2-[4-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)phenyl]ethenyl]anilino]benzonitrile?

4-[N-naphthalen-1-yl-4-[2-[4-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)phenyl]ethenyl]anilino]benzonitrile has a molecular weight of 680.90 g/mol, XLogP of 13.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-naphthalen-1-yl-4-[2-[4-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)phenyl]ethenyl]anilino]benzonitrile is sourced from PubChem (CID 123501877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).