7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile

C51H36N6 — CID 171421533

About 7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile

7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 171421533) has the molecular formula C51H36N6 and a molecular weight of 732.89 g/mol. Its IUPAC name is 7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile
• PubChem CID: 171421533
• Molecular Formula: C51H36N6
• Molecular Weight: 732.89 g/mol
• Exact Mass: 732.30
• IUPAC Name: 7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc2c1-c1ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc(-c4ccc(C)nc4C)c3)cc1C2(C)C
• InChI: InChI=1S/C51H36N6/c1-31-16-22-42(32(2)54-31)40-26-39(38-21-23-43-44(29-38)51(3,4)45-24-33(30-52)25-46(53-5)47(43)45)27-41(28-40)50-56-48(36-14-10-7-11-15-36)55-49(57-50)37-19-17-35(18-20-37)34-12-8-6-9-13-34/h6-29H,1-4H3
• InChIKey: JLUPLRNAIQLBSI-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 79.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.89
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile?

The IUPAC name of 7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile (CID 171421533) is 7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile.

What is the SMILES notation for 7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile?

The canonical SMILES for 7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile is [C-]#[N+]c1cc(C#N)cc2c1-c1ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc(-c4ccc(C)nc4C)c3)cc1C2(C)C.

What is the InChIKey of 7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile?

The InChIKey is JLUPLRNAIQLBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N6/c1-31-16-22-42(32(2)54-31)40-26-39(38-21-23-43-44(29-38)51(3,4)45-24-33(30-52)25-46(53-5)47(43)45)27-41(28-40)50-56-48(36-14-10-7-11-15-36)55-49(57-50)37-19-17-35(18-20-37)34-12-8-6-9-13-34/h6-29H,1-4H3.

What are the key properties of 7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile?

7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 732.89 g/mol, XLogP of 12.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 171421533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).