4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile

C32H27N — CID 10741060

IUPAC4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile
SMILESCC1(C)[C@@H](c2ccc(C#N)cc2)[C@]2(c3ccccc3)c3ccccc3[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C32H27N/c1-31(2)29-26-15-9-10-16-27(26)32(25-13-7-4-8-14-25,28(29)23-11-5-3-6-12-23)30(31)24-19-17-22(21-33)18-20-24/h3-20,28-30H,1-2H3/t28-,29-,30+,32+/m0/s1
InChIKeyKBALZIXJSYBNNQ-YFZRJWSLSA-N
MW425.58 g/mol
LogP7.55
Rot. Bonds3

About 4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile

4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile (PubChem CID 10741060) has the molecular formula C32H27N and a molecular weight of 425.58 g/mol. Its IUPAC name is 4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile
PubChem CID10741060
Molecular FormulaC32H27N
Molecular Weight425.58 g/mol
Exact Mass425.21
IUPAC Name4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile
SMILESCC1(C)[C@@H](c2ccc(C#N)cc2)[C@]2(c3ccccc3)c3ccccc3[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C32H27N/c1-31(2)29-26-15-9-10-16-27(26)32(25-13-7-4-8-14-25,28(29)23-11-5-3-6-12-23)30(31)24-19-17-22(21-33)18-20-24/h3-20,28-30H,1-2H3/t28-,29-,30+,32+/m0/s1
InChIKeyKBALZIXJSYBNNQ-YFZRJWSLSA-N
XLogP7.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile?
The IUPAC name of 4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile (CID 10741060) is 4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile.
What is the SMILES notation for 4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile?
The canonical SMILES for 4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile is CC1(C)[C@@H](c2ccc(C#N)cc2)[C@]2(c3ccccc3)c3ccccc3[C@H]1[C@@H]2c1ccccc1.
What is the InChIKey of 4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile?
The InChIKey is KBALZIXJSYBNNQ-YFZRJWSLSA-N. The full InChI is InChI=1S/C32H27N/c1-31(2)29-26-15-9-10-16-27(26)32(25-13-7-4-8-14-25,28(29)23-11-5-3-6-12-23)30(31)24-19-17-22(21-33)18-20-24/h3-20,28-30H,1-2H3/t28-,29-,30+,32+/m0/s1.
What are the key properties of 4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile?
4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile has a molecular weight of 425.58 g/mol, XLogP of 7.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile is sourced from PubChem (CID 10741060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).