5-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-1-carbonitrile

C42H40N4 — CID 174077906

About 5-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-1-carbonitrile

5-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-1-carbonitrile (PubChem CID 174077906) has the molecular formula C42H40N4 and a molecular weight of 600.81 g/mol. Its IUPAC name is 5-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-1-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-1-carbonitrile
• PubChem CID: 174077906
• Molecular Formula: C42H40N4
• Molecular Weight: 600.81 g/mol
• Exact Mass: 600.33
• IUPAC Name: 5-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-1-carbonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5-c5cccc(C#N)c5C6(C)C)n4)cc3)(C2)C1
• InChI: InChI=1S/C42H40N4/c1-26-20-28-21-27(2)23-42(22-26,24-28)32-18-16-30(17-19-32)39-44-38(29-10-6-5-7-11-29)45-40(46-39)34-14-9-15-35-36(34)33-13-8-12-31(25-43)37(33)41(35,3)4/h5-19,26-28H,20-24H2,1-4H3/t26-,27+,28?,42?
• InChIKey: HSUGZHXZDTWATJ-PYNYDIDPSA-N
• XLogP: 10.15
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.81
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-1-carbonitrile?

The IUPAC name of 5-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-1-carbonitrile (CID 174077906) is 5-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-1-carbonitrile.

What is the SMILES notation for 5-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-1-carbonitrile?

The canonical SMILES for 5-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-1-carbonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5-c5cccc(C#N)c5C6(C)C)n4)cc3)(C2)C1.

What is the InChIKey of 5-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-1-carbonitrile?

The InChIKey is HSUGZHXZDTWATJ-PYNYDIDPSA-N. The full InChI is InChI=1S/C42H40N4/c1-26-20-28-21-27(2)23-42(22-26,24-28)32-18-16-30(17-19-32)39-44-38(29-10-6-5-7-11-29)45-40(46-39)34-14-9-15-35-36(34)33-13-8-12-31(25-43)37(33)41(35,3)4/h5-19,26-28H,20-24H2,1-4H3/t26-,27+,28?,42?.

What are the key properties of 5-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-1-carbonitrile?

5-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-1-carbonitrile has a molecular weight of 600.81 g/mol, XLogP of 10.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-1-carbonitrile is sourced from PubChem (CID 174077906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).