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

C51H54N4S — CID 174078931

IUPAC7-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile
SMILESCC[C@@H]1C[C@@H]2C[C@H](C)CC(c3ccc(-c4nc(-c5ccc(C67CC(C[C@@H](C)C6)C[C@H](C)C7)cc5)nc(-c5ccc6c(c5)sc5cc(C#N)ccc56)n4)cc3)(C1)C2
InChIInChI=1S/C51H54N4S/c1-5-34-21-37-20-33(4)26-51(27-34,29-37)42-14-9-39(10-15-42)48-53-47(38-7-12-41(13-8-38)50-24-31(2)18-36(28-50)19-32(3)25-50)54-49(55-48)40-11-17-44-43-16-6-35(30-52)22-45(43)56-46(44)23-40/h6-17,22-23,31-34,36-37H,5,18-21,24-29H2,1-4H3/t31-,32+,33-,34+,36?,37-,50?,51?/m0/s1
InChIKeyVJZBEIYRITYVFG-ZUFGAJRASA-N
MW755.09 g/mol
LogP13.71
Rot. Bonds6

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

7-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile (PubChem CID 174078931) has the molecular formula C51H54N4S and a molecular weight of 755.09 g/mol. Its IUPAC name is 7-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile.

Molecular Properties

Compound Name7-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile
PubChem CID174078931
Molecular FormulaC51H54N4S
Molecular Weight755.09 g/mol
Exact Mass754.41
IUPAC Name7-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile
SMILESCC[C@@H]1C[C@@H]2C[C@H](C)CC(c3ccc(-c4nc(-c5ccc(C67CC(C[C@@H](C)C6)C[C@H](C)C7)cc5)nc(-c5ccc6c(c5)sc5cc(C#N)ccc56)n4)cc3)(C1)C2
InChIInChI=1S/C51H54N4S/c1-5-34-21-37-20-33(4)26-51(27-34,29-37)42-14-9-39(10-15-42)48-53-47(38-7-12-41(13-8-38)50-24-31(2)18-36(28-50)19-32(3)25-50)54-49(55-48)40-11-17-44-43-16-6-35(30-52)22-45(43)56-46(44)23-40/h6-17,22-23,31-34,36-37H,5,18-21,24-29H2,1-4H3/t31-,32+,33-,34+,36?,37-,50?,51?/m0/s1
InChIKeyVJZBEIYRITYVFG-ZUFGAJRASA-N
XLogP13.71
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.09
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

7-[4-[3-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile
CID 174078335
4-[4-[4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174077653
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
4-[4-[7-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenanthren-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174077624
7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile
CID 168808563
4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-naphthalen-1-ylpyrimidin-2-yl]benzonitrile
CID 174077946
4-[4-[4,6-bis[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174078148
4-[3-[4-[4-[(5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]benzonitrile
CID 174078879
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[3-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]benzonitrile
CID 174077712
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
5-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[2-[(3S,5R,7R)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile
CID 174078166
4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 174078563

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile?
The IUPAC name of 7-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile (CID 174078931) is 7-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile.
What is the SMILES notation for 7-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile?
The canonical SMILES for 7-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile is CC[C@@H]1C[C@@H]2C[C@H](C)CC(c3ccc(-c4nc(-c5ccc(C67CC(C[C@@H](C)C6)C[C@H](C)C7)cc5)nc(-c5ccc6c(c5)sc5cc(C#N)ccc56)n4)cc3)(C1)C2.
What is the InChIKey of 7-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile?
The InChIKey is VJZBEIYRITYVFG-ZUFGAJRASA-N. The full InChI is InChI=1S/C51H54N4S/c1-5-34-21-37-20-33(4)26-51(27-34,29-37)42-14-9-39(10-15-42)48-53-47(38-7-12-41(13-8-38)50-24-31(2)18-36(28-50)19-32(3)25-50)54-49(55-48)40-11-17-44-43-16-6-35(30-52)22-45(43)56-46(44)23-40/h6-17,22-23,31-34,36-37H,5,18-21,24-29H2,1-4H3/t31-,32+,33-,34+,36?,37-,50?,51?/m0/s1.
What are the key properties of 7-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile?
7-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile has a molecular weight of 755.09 g/mol, XLogP of 13.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile is sourced from PubChem (CID 174078931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).