3-(4,6-diphenyl-2-pyridinyl)-5-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]benzonitrile

C35H36N2 — CID 174077456

IUPAC3-(4,6-diphenyl-2-pyridinyl)-5-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]benzonitrile
SMILESCCC1(c2cc(C#N)cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)c2)C[C@H](C)CC[C@H](C)C1
InChIInChI=1S/C35H36N2/c1-4-35(22-25(2)15-16-26(3)23-35)32-18-27(24-36)17-31(19-32)34-21-30(28-11-7-5-8-12-28)20-33(37-34)29-13-9-6-10-14-29/h5-14,17-21,25-26H,4,15-16,22-23H2,1-3H3/t25-,26+,35?
InChIKeyIVITWUDITRJVBO-MZOQLALFSA-N
MW484.69 g/mol
LogP9.45
Rot. Bonds5

About 3-(4,6-diphenyl-2-pyridinyl)-5-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]benzonitrile

3-(4,6-diphenyl-2-pyridinyl)-5-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]benzonitrile (PubChem CID 174077456) has the molecular formula C35H36N2 and a molecular weight of 484.69 g/mol. Its IUPAC name is 3-(4,6-diphenyl-2-pyridinyl)-5-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]benzonitrile.

Molecular Properties

Compound Name3-(4,6-diphenyl-2-pyridinyl)-5-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]benzonitrile
PubChem CID174077456
Molecular FormulaC35H36N2
Molecular Weight484.69 g/mol
Exact Mass484.29
IUPAC Name3-(4,6-diphenyl-2-pyridinyl)-5-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]benzonitrile
SMILESCCC1(c2cc(C#N)cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)c2)C[C@H](C)CC[C@H](C)C1
InChIInChI=1S/C35H36N2/c1-4-35(22-25(2)15-16-26(3)23-35)32-18-27(24-36)17-31(19-32)34-21-30(28-11-7-5-8-12-28)20-33(37-34)29-13-9-6-10-14-29/h5-14,17-21,25-26H,4,15-16,22-23H2,1-3H3/t25-,26+,35?
InChIKeyIVITWUDITRJVBO-MZOQLALFSA-N
XLogP9.45
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile
CID 174077916
6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile
CID 174079026
2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]-4,6-diphenylpyridine
CID 154599724
3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 174077508
2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 174077842
4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 174078563
2-phenyl-4,6-bis[3-phenyl-5-(4-phenylphenyl)phenyl]pyridine
CID 121311684
4-[3-(2,6-diphenyl-4-pyridinyl)-5-phenylphenyl]-2,6-diphenylpyridine
CID 59428704
3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-[6-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-2-yl]benzonitrile
CID 174078624
4-[4-[5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653688
4-[5,6-bis(ethenyl)-3-[4-[4-phenyl-6-(4-phenylphenyl)-2-pyridinyl]phenyl]pyrazin-2-yl]benzonitrile
CID 153354944
7-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]naphthalen-1-yl]naphthalene-2-carbonitrile
CID 142488033

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-2-pyridinyl)-5-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]benzonitrile?
The IUPAC name of 3-(4,6-diphenyl-2-pyridinyl)-5-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]benzonitrile (CID 174077456) is 3-(4,6-diphenyl-2-pyridinyl)-5-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]benzonitrile.
What is the SMILES notation for 3-(4,6-diphenyl-2-pyridinyl)-5-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]benzonitrile?
The canonical SMILES for 3-(4,6-diphenyl-2-pyridinyl)-5-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]benzonitrile is CCC1(c2cc(C#N)cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)c2)C[C@H](C)CC[C@H](C)C1.
What is the InChIKey of 3-(4,6-diphenyl-2-pyridinyl)-5-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]benzonitrile?
The InChIKey is IVITWUDITRJVBO-MZOQLALFSA-N. The full InChI is InChI=1S/C35H36N2/c1-4-35(22-25(2)15-16-26(3)23-35)32-18-27(24-36)17-31(19-32)34-21-30(28-11-7-5-8-12-28)20-33(37-34)29-13-9-6-10-14-29/h5-14,17-21,25-26H,4,15-16,22-23H2,1-3H3/t25-,26+,35?.
What are the key properties of 3-(4,6-diphenyl-2-pyridinyl)-5-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]benzonitrile?
3-(4,6-diphenyl-2-pyridinyl)-5-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]benzonitrile has a molecular weight of 484.69 g/mol, XLogP of 9.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenyl-2-pyridinyl)-5-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]benzonitrile is sourced from PubChem (CID 174077456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).