bis(2-(3-tert-butyl-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol);carbanide;zinc

C44H70O4Zn2-2 — CID 5234731

IUPACbis(2-(3-tert-butyl-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol);carbanide;zinc
SMILESCOc1c(C(C)(C)C)cccc1C1(O)C2(C)CCC(C2)C1(C)C.COc1c(C(C)(C)C)cccc1C1(O)C2(C)CCC(C2)C1(C)C.[CH3-].[CH3-].[Zn].[Zn]
InChIInChI=1S/2C21H32O2.2CH3.2Zn/c2*1-18(2,3)15-9-8-10-16(17(15)23-7)21(22)19(4,5)14-11-12-20(21,6)13-14;;;;/h2*8-10,14,22H,11-13H2,1-7H3;2*1H3;;/q;;2*-1;;
InChIKeyUSPYTZWWIAIDAT-UHFFFAOYSA-N
MW793.82 g/mol
LogP10.95
Rot. Bonds4

About bis(2-(3-tert-butyl-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol);carbanide;zinc

bis(2-(3-tert-butyl-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol);carbanide;zinc (PubChem CID 5234731) has the molecular formula C44H70O4Zn2-2 and a molecular weight of 793.82 g/mol. Its IUPAC name is bis(2-(3-tert-butyl-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol);carbanide;zinc.

Molecular Properties

Compound Namebis(2-(3-tert-butyl-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol);carbanide;zinc
PubChem CID5234731
Molecular FormulaC44H70O4Zn2-2
Molecular Weight793.82 g/mol
Exact Mass790.39
IUPAC Namebis(2-(3-tert-butyl-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol);carbanide;zinc
SMILESCOc1c(C(C)(C)C)cccc1C1(O)C2(C)CCC(C2)C1(C)C.COc1c(C(C)(C)C)cccc1C1(O)C2(C)CCC(C2)C1(C)C.[CH3-].[CH3-].[Zn].[Zn]
InChIInChI=1S/2C21H32O2.2CH3.2Zn/c2*1-18(2,3)15-9-8-10-16(17(15)23-7)21(22)19(4,5)14-11-12-20(21,6)13-14;;;;/h2*8-10,14,22H,11-13H2,1-7H3;2*1H3;;/q;;2*-1;;
InChIKeyUSPYTZWWIAIDAT-UHFFFAOYSA-N
XLogP10.95
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.82
LogP ≤ 510.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze bis(2-(3-tert-butyl-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol);carbanide;zinc 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 bis(2-(3-tert-butyl-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol);carbanide;zinc?
The IUPAC name of bis(2-(3-tert-butyl-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol);carbanide;zinc (CID 5234731) is bis(2-(3-tert-butyl-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol);carbanide;zinc.
What is the SMILES notation for bis(2-(3-tert-butyl-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol);carbanide;zinc?
The canonical SMILES for bis(2-(3-tert-butyl-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol);carbanide;zinc is COc1c(C(C)(C)C)cccc1C1(O)C2(C)CCC(C2)C1(C)C.COc1c(C(C)(C)C)cccc1C1(O)C2(C)CCC(C2)C1(C)C.[CH3-].[CH3-].[Zn].[Zn].
What is the InChIKey of bis(2-(3-tert-butyl-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol);carbanide;zinc?
The InChIKey is USPYTZWWIAIDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H32O2.2CH3.2Zn/c2*1-18(2,3)15-9-8-10-16(17(15)23-7)21(22)19(4,5)14-11-12-20(21,6)13-14;;;;/h2*8-10,14,22H,11-13H2,1-7H3;2*1H3;;/q;;2*-1;;.
What are the key properties of bis(2-(3-tert-butyl-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol);carbanide;zinc?
bis(2-(3-tert-butyl-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol);carbanide;zinc has a molecular weight of 793.82 g/mol, XLogP of 10.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3-tert-butyl-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol);carbanide;zinc is sourced from PubChem (CID 5234731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).