8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile

C39H34N4O — CID 174078764

IUPAC8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile
SMILESC[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6oc7c(C#N)cccc7c6c5)n4)cc3)(C2)C1
InChIInChI=1S/C39H34N4O/c1-24-17-26-18-25(2)21-39(20-24,22-26)31-14-11-28(12-15-31)37-41-36(27-7-4-3-5-8-27)42-38(43-37)29-13-16-34-33(19-29)32-10-6-9-30(23-40)35(32)44-34/h3-16,19,24-26H,17-18,20-22H2,1-2H3/t24-,25+,26?,39?
InChIKeyKIWBPJKDWFYMQH-QWSMKJKTSA-N
MW574.73 g/mol
LogP9.75
Rot. Bonds4

About 8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile

8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile (PubChem CID 174078764) has the molecular formula C39H34N4O and a molecular weight of 574.73 g/mol. Its IUPAC name is 8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile
PubChem CID174078764
Molecular FormulaC39H34N4O
Molecular Weight574.73 g/mol
Exact Mass574.27
IUPAC Name8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile
SMILESC[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6oc7c(C#N)cccc7c6c5)n4)cc3)(C2)C1
InChIInChI=1S/C39H34N4O/c1-24-17-26-18-25(2)21-39(20-24,22-26)31-14-11-28(12-15-31)37-41-36(27-7-4-3-5-8-27)42-38(43-37)29-13-16-34-33(19-29)32-10-6-9-30(23-40)35(32)44-34/h3-16,19,24-26H,17-18,20-22H2,1-2H3/t24-,25+,26?,39?
InChIKeyKIWBPJKDWFYMQH-QWSMKJKTSA-N
XLogP9.75
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile with MolForge

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Related Compounds

8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile
CID 168808020
8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile
CID 168808257
6-[6-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-4-[4-[4-[(3S,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzofuran-2-carbonitrile
CID 174078954
2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174077470
4-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
CID 174077836
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-[4-[3-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174078669
4-[3-[4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174077668
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-[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-[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-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile
CID 168808515

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile?
The IUPAC name of 8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile (CID 174078764) is 8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile.
What is the SMILES notation for 8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile?
The canonical SMILES for 8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6oc7c(C#N)cccc7c6c5)n4)cc3)(C2)C1.
What is the InChIKey of 8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile?
The InChIKey is KIWBPJKDWFYMQH-QWSMKJKTSA-N. The full InChI is InChI=1S/C39H34N4O/c1-24-17-26-18-25(2)21-39(20-24,22-26)31-14-11-28(12-15-31)37-41-36(27-7-4-3-5-8-27)42-38(43-37)29-13-16-34-33(19-29)32-10-6-9-30(23-40)35(32)44-34/h3-16,19,24-26H,17-18,20-22H2,1-2H3/t24-,25+,26?,39?.
What are the key properties of 8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile?
8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile has a molecular weight of 574.73 g/mol, XLogP of 9.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile is sourced from PubChem (CID 174078764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).