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

C68H66N4 — CID 174078185

IUPAC4-[2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[3-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile
SMILESC[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4ccc(-c5cccc(-c6nc(-c7ccc(C89CC(C[C@@H](C)C8)C[C@H](C)C9)cc7)nc(-c7ccc(-c8ccccc8)cc7-c7ccc(C#N)cc7)n6)c5)cc4)cc3)(C2)C1
InChIInChI=1S/C68H66N4/c1-44-31-49-32-45(2)38-67(37-44,41-49)60-26-21-53(22-27-60)52-17-19-54(20-18-52)57-11-8-12-59(35-57)65-70-64(56-23-28-61(29-24-56)68-39-46(3)33-50(42-68)34-47(4)40-68)71-66(72-65)62-30-25-58(51-9-6-5-7-10-51)36-63(62)55-15-13-48(43-69)14-16-55/h5-30,35-36,44-47,49-50H,31-34,37-42H2,1-4H3/t44-,45+,46-,47+,49?,50?,67?,68?
InChIKeyFMRBWDFOVARXJQ-NXJFWNPYSA-N
MW939.30 g/mol
LogP17.62
Rot. Bonds9

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

4-[2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[3-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile (PubChem CID 174078185) has the molecular formula C68H66N4 and a molecular weight of 939.30 g/mol. Its IUPAC name is 4-[2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[3-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[3-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile
PubChem CID174078185
Molecular FormulaC68H66N4
Molecular Weight939.30 g/mol
Exact Mass938.53
IUPAC Name4-[2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[3-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile
SMILESC[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4ccc(-c5cccc(-c6nc(-c7ccc(C89CC(C[C@@H](C)C8)C[C@H](C)C9)cc7)nc(-c7ccc(-c8ccccc8)cc7-c7ccc(C#N)cc7)n6)c5)cc4)cc3)(C2)C1
InChIInChI=1S/C68H66N4/c1-44-31-49-32-45(2)38-67(37-44,41-49)60-26-21-53(22-27-60)52-17-19-54(20-18-52)57-11-8-12-59(35-57)65-70-64(56-23-28-61(29-24-56)68-39-46(3)33-50(42-68)34-47(4)40-68)71-66(72-65)62-30-25-58(51-9-6-5-7-10-51)36-63(62)55-15-13-48(43-69)14-16-55/h5-30,35-36,44-47,49-50H,31-34,37-42H2,1-4H3/t44-,45+,46-,47+,49?,50?,67?,68?
InChIKeyFMRBWDFOVARXJQ-NXJFWNPYSA-N
XLogP17.62
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.30
LogP ≤ 517.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylphenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 174077658
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-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
CID 174078909
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
4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 168808497
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
4-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]benzonitrile
CID 174078073
4-[4-[8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenanthren-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 174078676
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
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-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 174078563
4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808054

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[3-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile?
The IUPAC name of 4-[2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[3-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile (CID 174078185) is 4-[2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[3-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[3-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile?
The canonical SMILES for 4-[2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[3-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4ccc(-c5cccc(-c6nc(-c7ccc(C89CC(C[C@@H](C)C8)C[C@H](C)C9)cc7)nc(-c7ccc(-c8ccccc8)cc7-c7ccc(C#N)cc7)n6)c5)cc4)cc3)(C2)C1.
What is the InChIKey of 4-[2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[3-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile?
The InChIKey is FMRBWDFOVARXJQ-NXJFWNPYSA-N. The full InChI is InChI=1S/C68H66N4/c1-44-31-49-32-45(2)38-67(37-44,41-49)60-26-21-53(22-27-60)52-17-19-54(20-18-52)57-11-8-12-59(35-57)65-70-64(56-23-28-61(29-24-56)68-39-46(3)33-50(42-68)34-47(4)40-68)71-66(72-65)62-30-25-58(51-9-6-5-7-10-51)36-63(62)55-15-13-48(43-69)14-16-55/h5-30,35-36,44-47,49-50H,31-34,37-42H2,1-4H3/t44-,45+,46-,47+,49?,50?,67?,68?.
What are the key properties of 4-[2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[3-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile?
4-[2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[3-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile has a molecular weight of 939.30 g/mol, XLogP of 17.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[3-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile is sourced from PubChem (CID 174078185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).