3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile

C45H42N4 — CID 174077916

IUPAC3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile
SMILESCCC1(c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5cccc(C#N)c5)c4)n3)cc2)C[C@H](C)CC[C@H](C)C1
InChIInChI=1S/C45H42N4/c1-4-45(28-31(2)18-19-32(3)29-45)41-22-20-36(21-23-41)43-47-42(35-15-9-6-10-16-35)48-44(49-43)40-26-38(34-13-7-5-8-14-34)25-39(27-40)37-17-11-12-33(24-37)30-46/h5-17,20-27,31-32H,4,18-19,28-29H2,1-3H3/t31-,32+,45?
InChIKeyLREKFFYAXNLPNZ-JLIIOMRGSA-N
MW638.86 g/mol
LogP11.57
Rot. Bonds7

About 3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile

3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile (PubChem CID 174077916) has the molecular formula C45H42N4 and a molecular weight of 638.86 g/mol. Its IUPAC name is 3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile
PubChem CID174077916
Molecular FormulaC45H42N4
Molecular Weight638.86 g/mol
Exact Mass638.34
IUPAC Name3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile
SMILESCCC1(c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5cccc(C#N)c5)c4)n3)cc2)C[C@H](C)CC[C@H](C)C1
InChIInChI=1S/C45H42N4/c1-4-45(28-31(2)18-19-32(3)29-45)41-22-20-36(21-23-41)43-47-42(35-15-9-6-10-16-35)48-44(49-43)40-26-38(34-13-7-5-8-14-34)25-39(27-40)37-17-11-12-33(24-37)30-46/h5-17,20-27,31-32H,4,18-19,28-29H2,1-3H3/t31-,32+,45?
InChIKeyLREKFFYAXNLPNZ-JLIIOMRGSA-N
XLogP11.57
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.86
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 174078655
3-(4,6-diphenyl-2-pyridinyl)-5-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]benzonitrile
CID 174077456
3-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174077800
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 176848065
3-[4-[3-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5-pyridin-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174077778
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
4-[3-[4-[3-(4-cyanophenyl)-5-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174078239
3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 164818569
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
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]benzonitrile
CID 138548266
6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile
CID 174077689

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile?
The IUPAC name of 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) is 3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile.
What is the SMILES notation for 3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile?
The canonical SMILES for 3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile is CCC1(c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5cccc(C#N)c5)c4)n3)cc2)C[C@H](C)CC[C@H](C)C1.
What is the InChIKey of 3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile?
The InChIKey is LREKFFYAXNLPNZ-JLIIOMRGSA-N. The full InChI is InChI=1S/C45H42N4/c1-4-45(28-31(2)18-19-32(3)29-45)41-22-20-36(21-23-41)43-47-42(35-15-9-6-10-16-35)48-44(49-43)40-26-38(34-13-7-5-8-14-34)25-39(27-40)37-17-11-12-33(24-37)30-46/h5-17,20-27,31-32H,4,18-19,28-29H2,1-3H3/t31-,32+,45?.
What are the key properties of 3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile?
3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile has a molecular weight of 638.86 g/mol, XLogP of 11.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile is sourced from PubChem (CID 174077916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).