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

C51H42N4S — CID 174078035

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

7-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzothiophene-3-carbonitrile (PubChem CID 174078035) has the molecular formula C51H42N4S and a molecular weight of 742.99 g/mol. Its IUPAC name is 7-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzothiophene-3-carbonitrile
• PubChem CID: 174078035
• Molecular Formula: C51H42N4S
• Molecular Weight: 742.99 g/mol
• Exact Mass: 742.31
• IUPAC Name: 7-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzothiophene-3-carbonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4nc(-c5cccc(-c6ccc7c(c6)sc6cc(C#N)ccc67)c5)nc(-c5ccccc5-c5ccccc5)n4)cc3)(C2)C1
• InChI: InChI=1S/C51H42N4S/c1-32-23-35-24-33(2)29-51(28-32,30-35)41-19-16-37(17-20-41)48-53-49(55-50(54-48)45-14-7-6-13-42(45)36-9-4-3-5-10-36)40-12-8-11-38(26-40)39-18-22-44-43-21-15-34(31-52)25-46(43)56-47(44)27-39/h3-22,25-27,32-33,35H,23-24,28-30H2,1-2H3/t32-,33+,35?,51?
• InChIKey: FWWPPKVUJRWNGO-QKTJWPEFSA-N
• XLogP: 13.55
• TPSA: 62.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.99
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzothiophene-3-carbonitrile (CID 174078035) is 7-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzothiophene-3-carbonitrile.

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

The canonical SMILES for 7-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzothiophene-3-carbonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4nc(-c5cccc(-c6ccc7c(c6)sc6cc(C#N)ccc67)c5)nc(-c5ccccc5-c5ccccc5)n4)cc3)(C2)C1.

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

The InChIKey is FWWPPKVUJRWNGO-QKTJWPEFSA-N. The full InChI is InChI=1S/C51H42N4S/c1-32-23-35-24-33(2)29-51(28-32,30-35)41-19-16-37(17-20-41)48-53-49(55-50(54-48)45-14-7-6-13-42(45)36-9-4-3-5-10-36)40-12-8-11-38(26-40)39-18-22-44-43-21-15-34(31-52)25-46(43)56-47(44)27-39/h3-22,25-27,32-33,35H,23-24,28-30H2,1-2H3/t32-,33+,35?,51?.

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

7-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzothiophene-3-carbonitrile has a molecular weight of 742.99 g/mol, XLogP of 13.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzothiophene-3-carbonitrile is sourced from PubChem (CID 174078035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).