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

C50H54N4 — CID 174078148

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

4-[4-[4,6-bis[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 174078148) has the molecular formula C50H54N4 and a molecular weight of 711.01 g/mol. Its IUPAC name is 4-[4-[4,6-bis[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4,6-bis[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 174078148
• Molecular Formula: C50H54N4
• Molecular Weight: 711.01 g/mol
• Exact Mass: 710.43
• IUPAC Name: 4-[4-[4,6-bis[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4nc(-c5ccc(-c6ccc(C#N)cc6)cc5)nc(-c5ccc(C67CC(C[C@@H](C)C6)C[C@H](C)C7)cc5)n4)cc3)(C2)C1
• InChI: InChI=1S/C50H54N4/c1-32-21-37-22-33(2)26-49(25-32,29-37)44-17-13-42(14-18-44)47-52-46(41-11-9-40(10-12-41)39-7-5-36(31-51)6-8-39)53-48(54-47)43-15-19-45(20-16-43)50-27-34(3)23-38(30-50)24-35(4)28-50/h5-20,32-35,37-38H,21-30H2,1-4H3/t32-,33+,34-,35+,37?,38?,49?,50?
• InChIKey: CVVHITBCRJYTCN-CXFIKEDKSA-N
• XLogP: 12.62
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.01
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4,6-bis[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 174078148) is 4-[4-[4,6-bis[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 4-[4-[4,6-bis[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4nc(-c5ccc(-c6ccc(C#N)cc6)cc5)nc(-c5ccc(C67CC(C[C@@H](C)C6)C[C@H](C)C7)cc5)n4)cc3)(C2)C1.

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

The InChIKey is CVVHITBCRJYTCN-CXFIKEDKSA-N. The full InChI is InChI=1S/C50H54N4/c1-32-21-37-22-33(2)26-49(25-32,29-37)44-17-13-42(14-18-44)47-52-46(41-11-9-40(10-12-41)39-7-5-36(31-51)6-8-39)53-48(54-47)43-15-19-45(20-16-43)50-27-34(3)23-38(30-50)24-35(4)28-50/h5-20,32-35,37-38H,21-30H2,1-4H3/t32-,33+,34-,35+,37?,38?,49?,50?.

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

4-[4-[4,6-bis[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 711.01 g/mol, XLogP of 12.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4,6-bis[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 174078148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).