3,7-dimethyl-1,3,7-tris(4-methylphenyl)bicyclo[3.3.1]nonane

C32H38 — CID 143639532

IUPAC3,7-dimethyl-1,3,7-tris(4-methylphenyl)bicyclo[3.3.1]nonane
SMILESCc1ccc(C2(C)CC3CC(C)(c4ccc(C)cc4)CC(c4ccc(C)cc4)(C3)C2)cc1
InChIInChI=1S/C32H38/c1-23-6-12-27(13-7-23)30(4)18-26-19-31(5,28-14-8-24(2)9-15-28)22-32(20-26,21-30)29-16-10-25(3)11-17-29/h6-17,26H,18-22H2,1-5H3
InChIKeyOUGFGRHWBSNCHS-UHFFFAOYSA-N
MW422.66 g/mol
LogP8.36
Rot. Bonds3

About 3,7-dimethyl-1,3,7-tris(4-methylphenyl)bicyclo[3.3.1]nonane

3,7-dimethyl-1,3,7-tris(4-methylphenyl)bicyclo[3.3.1]nonane (PubChem CID 143639532) has the molecular formula C32H38 and a molecular weight of 422.66 g/mol. Its IUPAC name is 3,7-dimethyl-1,3,7-tris(4-methylphenyl)bicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3,7-dimethyl-1,3,7-tris(4-methylphenyl)bicyclo[3.3.1]nonane
PubChem CID143639532
Molecular FormulaC32H38
Molecular Weight422.66 g/mol
Exact Mass422.30
IUPAC Name3,7-dimethyl-1,3,7-tris(4-methylphenyl)bicyclo[3.3.1]nonane
SMILESCc1ccc(C2(C)CC3CC(C)(c4ccc(C)cc4)CC(c4ccc(C)cc4)(C3)C2)cc1
InChIInChI=1S/C32H38/c1-23-6-12-27(13-7-23)30(4)18-26-19-31(5,28-14-8-24(2)9-15-28)22-32(20-26,21-30)29-16-10-25(3)11-17-29/h6-17,26H,18-22H2,1-5H3
InChIKeyOUGFGRHWBSNCHS-UHFFFAOYSA-N
XLogP8.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1,3,7-tris(4-methylphenyl)bicyclo[3.3.1]nonane?
The IUPAC name of 3,7-dimethyl-1,3,7-tris(4-methylphenyl)bicyclo[3.3.1]nonane (CID 143639532) is 3,7-dimethyl-1,3,7-tris(4-methylphenyl)bicyclo[3.3.1]nonane.
What is the SMILES notation for 3,7-dimethyl-1,3,7-tris(4-methylphenyl)bicyclo[3.3.1]nonane?
The canonical SMILES for 3,7-dimethyl-1,3,7-tris(4-methylphenyl)bicyclo[3.3.1]nonane is Cc1ccc(C2(C)CC3CC(C)(c4ccc(C)cc4)CC(c4ccc(C)cc4)(C3)C2)cc1.
What is the InChIKey of 3,7-dimethyl-1,3,7-tris(4-methylphenyl)bicyclo[3.3.1]nonane?
The InChIKey is OUGFGRHWBSNCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38/c1-23-6-12-27(13-7-23)30(4)18-26-19-31(5,28-14-8-24(2)9-15-28)22-32(20-26,21-30)29-16-10-25(3)11-17-29/h6-17,26H,18-22H2,1-5H3.
What are the key properties of 3,7-dimethyl-1,3,7-tris(4-methylphenyl)bicyclo[3.3.1]nonane?
3,7-dimethyl-1,3,7-tris(4-methylphenyl)bicyclo[3.3.1]nonane has a molecular weight of 422.66 g/mol, XLogP of 8.36, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1,3,7-tris(4-methylphenyl)bicyclo[3.3.1]nonane is sourced from PubChem (CID 143639532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).