4-[4-[5-[(3R,5R,7S)-3-iodo-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

C36H31IN4 — CID 174077561

About 4-[4-[5-[(3R,5R,7S)-3-iodo-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

4-[4-[5-[(3R,5R,7S)-3-iodo-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 174077561) has the molecular formula C36H31IN4 and a molecular weight of 646.58 g/mol. Its IUPAC name is 4-[4-[5-[(3R,5R,7S)-3-iodo-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[5-[(3R,5R,7S)-3-iodo-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 174077561
• Molecular Formula: C36H31IN4
• Molecular Weight: 646.58 g/mol
• Exact Mass: 646.16
• IUPAC Name: 4-[4-[5-[(3R,5R,7S)-3-iodo-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@H]1C[C@H]2C[C@@H](I)CC(c3cccc4cc(-c5nc(-c6ccccc6)nc(-c6ccc(C#N)cc6)n5)ccc34)(C1)C2
• InChI: InChI=1S/C36H31IN4/c1-23-16-25-17-30(37)21-36(19-23,20-25)32-9-5-8-28-18-29(14-15-31(28)32)35-40-33(26-6-3-2-4-7-26)39-34(41-35)27-12-10-24(22-38)11-13-27/h2-15,18,23,25,30H,16-17,19-21H2,1H3/t23-,25-,30+,36?/m0/s1
• InChIKey: NBCDLAKGXGPLOG-YOSBVXNNSA-N
• XLogP: 9.17
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.58
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(3R,5R,7S)-3-iodo-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 4-[4-[5-[(3R,5R,7S)-3-iodo-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 174077561) is 4-[4-[5-[(3R,5R,7S)-3-iodo-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 4-[4-[5-[(3R,5R,7S)-3-iodo-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 4-[4-[5-[(3R,5R,7S)-3-iodo-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is C[C@H]1C[C@H]2C[C@@H](I)CC(c3cccc4cc(-c5nc(-c6ccccc6)nc(-c6ccc(C#N)cc6)n5)ccc34)(C1)C2.

What is the InChIKey of 4-[4-[5-[(3R,5R,7S)-3-iodo-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is NBCDLAKGXGPLOG-YOSBVXNNSA-N. The full InChI is InChI=1S/C36H31IN4/c1-23-16-25-17-30(37)21-36(19-23,20-25)32-9-5-8-28-18-29(14-15-31(28)32)35-40-33(26-6-3-2-4-7-26)39-34(41-35)27-12-10-24(22-38)11-13-27/h2-15,18,23,25,30H,16-17,19-21H2,1H3/t23-,25-,30+,36?/m0/s1.

What are the key properties of 4-[4-[5-[(3R,5R,7S)-3-iodo-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

4-[4-[5-[(3R,5R,7S)-3-iodo-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 646.58 g/mol, XLogP of 9.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[(3R,5R,7S)-3-iodo-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 174077561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).