[4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane

C28H30BrPS — CID 59390086

IUPAC[4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane
SMILESCc1sc(C)c(P(c2ccccc2)c2ccccc2)c1C1=C(Br)C2CCC1(C)C2(C)C
InChIInChI=1S/C28H30BrPS/c1-18-23(24-25(29)22-16-17-28(24,5)27(22,3)4)26(19(2)31-18)30(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,22H,16-17H2,1-5H3
InChIKeyFVGNWPLMRYPAMG-UHFFFAOYSA-N
MW509.49 g/mol
LogP7.69
Rot. Bonds4

About [4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane

[4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane (PubChem CID 59390086) has the molecular formula C28H30BrPS and a molecular weight of 509.49 g/mol. Its IUPAC name is [4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane.

Molecular Properties

Compound Name[4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane
PubChem CID59390086
Molecular FormulaC28H30BrPS
Molecular Weight509.49 g/mol
Exact Mass508.10
IUPAC Name[4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane
SMILESCc1sc(C)c(P(c2ccccc2)c2ccccc2)c1C1=C(Br)C2CCC1(C)C2(C)C
InChIInChI=1S/C28H30BrPS/c1-18-23(24-25(29)22-16-17-28(24,5)27(22,3)4)26(19(2)31-18)30(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,22H,16-17H2,1-5H3
InChIKeyFVGNWPLMRYPAMG-UHFFFAOYSA-N
XLogP7.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane?
The IUPAC name of [4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane (CID 59390086) is [4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane.
What is the SMILES notation for [4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane?
The canonical SMILES for [4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane is Cc1sc(C)c(P(c2ccccc2)c2ccccc2)c1C1=C(Br)C2CCC1(C)C2(C)C.
What is the InChIKey of [4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane?
The InChIKey is FVGNWPLMRYPAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrPS/c1-18-23(24-25(29)22-16-17-28(24,5)27(22,3)4)26(19(2)31-18)30(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,22H,16-17H2,1-5H3.
What are the key properties of [4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane?
[4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane has a molecular weight of 509.49 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophen-3-yl]-diphenylphosphane is sourced from PubChem (CID 59390086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).