(2,7-ditert-butyl-9H-fluoren-9-yl)methyl carbonochloridate

C23H27ClO2 — CID 4686311

IUPAC(2,7-ditert-butyl-9H-fluoren-9-yl)methyl carbonochloridate
SMILESCC(C)(C)c1ccc2c(c1)C(COC(=O)Cl)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C23H27ClO2/c1-22(2,3)14-7-9-16-17-10-8-15(23(4,5)6)12-19(17)20(18(16)11-14)13-26-21(24)25/h7-12,20H,13H2,1-6H3
InChIKeyPHUMWWRUIGKGNN-UHFFFAOYSA-N
MW370.92 g/mol
LogP6.77
Rot. Bonds2

About (2,7-ditert-butyl-9H-fluoren-9-yl)methyl carbonochloridate

(2,7-ditert-butyl-9H-fluoren-9-yl)methyl carbonochloridate (PubChem CID 4686311) has the molecular formula C23H27ClO2 and a molecular weight of 370.92 g/mol. Its IUPAC name is (2,7-ditert-butyl-9H-fluoren-9-yl)methyl carbonochloridate.

Molecular Properties

Compound Name(2,7-ditert-butyl-9H-fluoren-9-yl)methyl carbonochloridate
PubChem CID4686311
Molecular FormulaC23H27ClO2
Molecular Weight370.92 g/mol
Exact Mass370.17
IUPAC Name(2,7-ditert-butyl-9H-fluoren-9-yl)methyl carbonochloridate
SMILESCC(C)(C)c1ccc2c(c1)C(COC(=O)Cl)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C23H27ClO2/c1-22(2,3)14-7-9-16-17-10-8-15(23(4,5)6)12-19(17)20(18(16)11-14)13-26-21(24)25/h7-12,20H,13H2,1-6H3
InChIKeyPHUMWWRUIGKGNN-UHFFFAOYSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.92
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,7-ditert-butyl-9H-fluoren-9-yl)methyl carbonochloridate 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 (2,7-ditert-butyl-9H-fluoren-9-yl)methyl carbonochloridate?
The IUPAC name of (2,7-ditert-butyl-9H-fluoren-9-yl)methyl carbonochloridate (CID 4686311) is (2,7-ditert-butyl-9H-fluoren-9-yl)methyl carbonochloridate.
What is the SMILES notation for (2,7-ditert-butyl-9H-fluoren-9-yl)methyl carbonochloridate?
The canonical SMILES for (2,7-ditert-butyl-9H-fluoren-9-yl)methyl carbonochloridate is CC(C)(C)c1ccc2c(c1)C(COC(=O)Cl)c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of (2,7-ditert-butyl-9H-fluoren-9-yl)methyl carbonochloridate?
The InChIKey is PHUMWWRUIGKGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClO2/c1-22(2,3)14-7-9-16-17-10-8-15(23(4,5)6)12-19(17)20(18(16)11-14)13-26-21(24)25/h7-12,20H,13H2,1-6H3.
What are the key properties of (2,7-ditert-butyl-9H-fluoren-9-yl)methyl carbonochloridate?
(2,7-ditert-butyl-9H-fluoren-9-yl)methyl carbonochloridate has a molecular weight of 370.92 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,7-ditert-butyl-9H-fluoren-9-yl)methyl carbonochloridate is sourced from PubChem (CID 4686311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).