2,3-diphenyl-5-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane

C31H41NO — CID 161154571

IUPAC2,3-diphenyl-5-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane
SMILESC=C(CC(c1ccccc1)C(C#N)c1ccccc1)C1=C(C)CC(C)(C)CC1=O.CC.CC
InChIInChI=1S/C27H29NO.2C2H6/c1-19(26-20(2)16-27(3,4)17-25(26)29)15-23(21-11-7-5-8-12-21)24(18-28)22-13-9-6-10-14-22;2*1-2/h5-14,23-24H,1,15-17H2,2-4H3;2*1-2H3
InChIKeyUPCXCVGTOSRIBQ-UHFFFAOYSA-N
MW443.68 g/mol
LogP8.78
Rot. Bonds6

About 2,3-diphenyl-5-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane

2,3-diphenyl-5-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane (PubChem CID 161154571) has the molecular formula C31H41NO and a molecular weight of 443.68 g/mol. Its IUPAC name is 2,3-diphenyl-5-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane.

Molecular Properties

Compound Name2,3-diphenyl-5-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane
PubChem CID161154571
Molecular FormulaC31H41NO
Molecular Weight443.68 g/mol
Exact Mass443.32
IUPAC Name2,3-diphenyl-5-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane
SMILESC=C(CC(c1ccccc1)C(C#N)c1ccccc1)C1=C(C)CC(C)(C)CC1=O.CC.CC
InChIInChI=1S/C27H29NO.2C2H6/c1-19(26-20(2)16-27(3,4)17-25(26)29)15-23(21-11-7-5-8-12-21)24(18-28)22-13-9-6-10-14-22;2*1-2/h5-14,23-24H,1,15-17H2,2-4H3;2*1-2H3
InChIKeyUPCXCVGTOSRIBQ-UHFFFAOYSA-N
XLogP8.78
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.68
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyl-5-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane?
The IUPAC name of 2,3-diphenyl-5-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane (CID 161154571) is 2,3-diphenyl-5-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane.
What is the SMILES notation for 2,3-diphenyl-5-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane?
The canonical SMILES for 2,3-diphenyl-5-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane is C=C(CC(c1ccccc1)C(C#N)c1ccccc1)C1=C(C)CC(C)(C)CC1=O.CC.CC.
What is the InChIKey of 2,3-diphenyl-5-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane?
The InChIKey is UPCXCVGTOSRIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO.2C2H6/c1-19(26-20(2)16-27(3,4)17-25(26)29)15-23(21-11-7-5-8-12-21)24(18-28)22-13-9-6-10-14-22;2*1-2/h5-14,23-24H,1,15-17H2,2-4H3;2*1-2H3.
What are the key properties of 2,3-diphenyl-5-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane?
2,3-diphenyl-5-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane has a molecular weight of 443.68 g/mol, XLogP of 8.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyl-5-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane is sourced from PubChem (CID 161154571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).