3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile

C₄₁H₂₇N₃ — CID 153112763

About 3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile

3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile (PubChem CID 153112763) has the molecular formula C₄₁H₂₇N₃ and a molecular weight of 561.69 g/mol. Its IUPAC name is 3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile.

Molecular Properties

• Compound Name: 3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
• PubChem CID: 153112763
• Molecular Formula: C₄₁H₂₇N₃
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.22
• IUPAC Name: 3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
• SMILES: Cc1ccc2c(C#N)c(C#N)c3ccc(/C=C\c4ccc(N(c5ccccc5)c5ccc6ccccc6c5)cc4)cc3c2c1
• InChI: InChI=1S/C41H27N3/c1-28-11-21-36-38(23-28)39-24-30(16-22-37(39)41(27-43)40(36)26-42)13-12-29-14-18-34(19-15-29)44(33-9-3-2-4-10-33)35-20-17-31-7-5-6-8-32(31)25-35/h2-25H,1H3/b13-12-
• InChIKey: VTGGXJCHUOULMC-SEYXRHQNSA-N
• XLogP: 10.84
• TPSA: 50.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile?

The IUPAC name of 3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile (CID 153112763) is 3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile.

What is the SMILES notation for 3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile?

The canonical SMILES for 3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile is Cc1ccc2c(C#N)c(C#N)c3ccc(/C=C\c4ccc(N(c5ccccc5)c5ccc6ccccc6c5)cc4)cc3c2c1.

What is the InChIKey of 3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile?

The InChIKey is VTGGXJCHUOULMC-SEYXRHQNSA-N. The full InChI is InChI=1S/C41H27N3/c1-28-11-21-36-38(23-28)39-24-30(16-22-37(39)41(27-43)40(36)26-42)13-12-29-14-18-34(19-15-29)44(33-9-3-2-4-10-33)35-20-17-31-7-5-6-8-32(31)25-35/h2-25H,1H3/b13-12-.

What are the key properties of 3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile?

3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile has a molecular weight of 561.69 g/mol, XLogP of 10.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile is sourced from PubChem (CID 153112763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153112763 — identifiers, structure, computed properties (public domain)

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