1-[bis(4-tert-butylphenyl)-iodomethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C30H39IO — CID 174945066

IUPAC1-[bis(4-tert-butylphenyl)-iodomethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC(C)(C)c1ccc(C(I)(c2ccc(C(C)(C)C)cc2)C23CCC(CC2=O)C3(C)C)cc1
InChIInChI=1S/C30H39IO/c1-26(2,3)20-9-13-22(14-10-20)30(31,23-15-11-21(12-16-23)27(4,5)6)29-18-17-24(19-25(29)32)28(29,7)8/h9-16,24H,17-19H2,1-8H3
InChIKeyLUNGBVLRHOTPAQ-UHFFFAOYSA-N
MW542.55 g/mol
LogP8.36
Rot. Bonds3

About 1-[bis(4-tert-butylphenyl)-iodomethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

1-[bis(4-tert-butylphenyl)-iodomethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 174945066) has the molecular formula C30H39IO and a molecular weight of 542.55 g/mol. Its IUPAC name is 1-[bis(4-tert-butylphenyl)-iodomethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-[bis(4-tert-butylphenyl)-iodomethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID174945066
Molecular FormulaC30H39IO
Molecular Weight542.55 g/mol
Exact Mass542.20
IUPAC Name1-[bis(4-tert-butylphenyl)-iodomethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC(C)(C)c1ccc(C(I)(c2ccc(C(C)(C)C)cc2)C23CCC(CC2=O)C3(C)C)cc1
InChIInChI=1S/C30H39IO/c1-26(2,3)20-9-13-22(14-10-20)30(31,23-15-11-21(12-16-23)27(4,5)6)29-18-17-24(19-25(29)32)28(29,7)8/h9-16,24H,17-19H2,1-8H3
InChIKeyLUNGBVLRHOTPAQ-UHFFFAOYSA-N
XLogP8.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-tert-butylphenyl)-iodomethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-[bis(4-tert-butylphenyl)-iodomethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 174945066) is 1-[bis(4-tert-butylphenyl)-iodomethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-[bis(4-tert-butylphenyl)-iodomethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-[bis(4-tert-butylphenyl)-iodomethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC(C)(C)c1ccc(C(I)(c2ccc(C(C)(C)C)cc2)C23CCC(CC2=O)C3(C)C)cc1.
What is the InChIKey of 1-[bis(4-tert-butylphenyl)-iodomethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is LUNGBVLRHOTPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39IO/c1-26(2,3)20-9-13-22(14-10-20)30(31,23-15-11-21(12-16-23)27(4,5)6)29-18-17-24(19-25(29)32)28(29,7)8/h9-16,24H,17-19H2,1-8H3.
What are the key properties of 1-[bis(4-tert-butylphenyl)-iodomethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-[bis(4-tert-butylphenyl)-iodomethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 542.55 g/mol, XLogP of 8.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-tert-butylphenyl)-iodomethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 174945066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).