2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)-6-(2,2,2-trifluoroethyl)fluoren-9-yl]propoxymethyl]oxirane

C45H43F3O4 — CID 129041390

IUPAC2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)-6-(2,2,2-trifluoroethyl)fluoren-9-yl]propoxymethyl]oxirane
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc5c(c4)C(CCCOCC4CO4)(COCC4CO4)c4ccc(CC(F)(F)F)cc4-5)c4ccc(c1)c2c34
InChIInChI=1S/C45H43F3O4/c1-43(2,3)32-18-30-7-6-28-8-11-35(37-13-10-31(19-32)41(30)42(28)37)29-9-12-36-38-17-27(21-45(46,47)48)5-14-39(38)44(40(36)20-29,26-50-23-34-25-52-34)15-4-16-49-22-33-24-51-33/h5-14,17-20,33-34H,4,15-16,21-26H2,1-3H3
InChIKeyKBFBNNFYFSMWCN-UHFFFAOYSA-N
MW704.83 g/mol
LogP10.53
Rot. Bonds12

About 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)-6-(2,2,2-trifluoroethyl)fluoren-9-yl]propoxymethyl]oxirane

2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)-6-(2,2,2-trifluoroethyl)fluoren-9-yl]propoxymethyl]oxirane (PubChem CID 129041390) has the molecular formula C45H43F3O4 and a molecular weight of 704.83 g/mol. Its IUPAC name is 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)-6-(2,2,2-trifluoroethyl)fluoren-9-yl]propoxymethyl]oxirane.

Molecular Properties

Compound Name2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)-6-(2,2,2-trifluoroethyl)fluoren-9-yl]propoxymethyl]oxirane
PubChem CID129041390
Molecular FormulaC45H43F3O4
Molecular Weight704.83 g/mol
Exact Mass704.31
IUPAC Name2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)-6-(2,2,2-trifluoroethyl)fluoren-9-yl]propoxymethyl]oxirane
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc5c(c4)C(CCCOCC4CO4)(COCC4CO4)c4ccc(CC(F)(F)F)cc4-5)c4ccc(c1)c2c34
InChIInChI=1S/C45H43F3O4/c1-43(2,3)32-18-30-7-6-28-8-11-35(37-13-10-31(19-32)41(30)42(28)37)29-9-12-36-38-17-27(21-45(46,47)48)5-14-39(38)44(40(36)20-29,26-50-23-34-25-52-34)15-4-16-49-22-33-24-51-33/h5-14,17-20,33-34H,4,15-16,21-26H2,1-3H3
InChIKeyKBFBNNFYFSMWCN-UHFFFAOYSA-N
XLogP10.53
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)-6-(2,2,2-trifluoroethyl)fluoren-9-yl]propoxymethyl]oxirane 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 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)-6-(2,2,2-trifluoroethyl)fluoren-9-yl]propoxymethyl]oxirane?
The IUPAC name of 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)-6-(2,2,2-trifluoroethyl)fluoren-9-yl]propoxymethyl]oxirane (CID 129041390) is 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)-6-(2,2,2-trifluoroethyl)fluoren-9-yl]propoxymethyl]oxirane.
What is the SMILES notation for 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)-6-(2,2,2-trifluoroethyl)fluoren-9-yl]propoxymethyl]oxirane?
The canonical SMILES for 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)-6-(2,2,2-trifluoroethyl)fluoren-9-yl]propoxymethyl]oxirane is CC(C)(C)c1cc2ccc3ccc(-c4ccc5c(c4)C(CCCOCC4CO4)(COCC4CO4)c4ccc(CC(F)(F)F)cc4-5)c4ccc(c1)c2c34.
What is the InChIKey of 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)-6-(2,2,2-trifluoroethyl)fluoren-9-yl]propoxymethyl]oxirane?
The InChIKey is KBFBNNFYFSMWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43F3O4/c1-43(2,3)32-18-30-7-6-28-8-11-35(37-13-10-31(19-32)41(30)42(28)37)29-9-12-36-38-17-27(21-45(46,47)48)5-14-39(38)44(40(36)20-29,26-50-23-34-25-52-34)15-4-16-49-22-33-24-51-33/h5-14,17-20,33-34H,4,15-16,21-26H2,1-3H3.
What are the key properties of 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)-6-(2,2,2-trifluoroethyl)fluoren-9-yl]propoxymethyl]oxirane?
2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)-6-(2,2,2-trifluoroethyl)fluoren-9-yl]propoxymethyl]oxirane has a molecular weight of 704.83 g/mol, XLogP of 10.53, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)-6-(2,2,2-trifluoroethyl)fluoren-9-yl]propoxymethyl]oxirane is sourced from PubChem (CID 129041390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).