11-fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine

C44H72FO2PS — CID 54176613

IUPAC11-fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCCCCCC(C)(C)c1cc2c(c(C(C)(C)CCCCC)c1)OP(F)Oc1c(cc(C(C)(C)CCCCC)cc1C(C)(C)CCCCC)S2
InChIInChI=1S/C44H72FO2PS/c1-13-17-21-25-41(5,6)33-29-35(43(9,10)27-23-19-15-3)39-37(31-33)49-38-32-34(42(7,8)26-22-18-14-2)30-36(40(38)47-48(45)46-39)44(11,12)28-24-20-16-4/h29-32H,13-28H2,1-12H3
InChIKeyOYVJMARZWOSMNR-UHFFFAOYSA-N
MW715.10 g/mol
LogP16.24
Rot. Bonds20

About 11-fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine

11-fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 54176613) has the molecular formula C44H72FO2PS and a molecular weight of 715.10 g/mol. Its IUPAC name is 11-fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name11-fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID54176613
Molecular FormulaC44H72FO2PS
Molecular Weight715.10 g/mol
Exact Mass714.50
IUPAC Name11-fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCCCCCC(C)(C)c1cc2c(c(C(C)(C)CCCCC)c1)OP(F)Oc1c(cc(C(C)(C)CCCCC)cc1C(C)(C)CCCCC)S2
InChIInChI=1S/C44H72FO2PS/c1-13-17-21-25-41(5,6)33-29-35(43(9,10)27-23-19-15-3)39-37(31-33)49-38-32-34(42(7,8)26-22-18-14-2)30-36(40(38)47-48(45)46-39)44(11,12)28-24-20-16-4/h29-32H,13-28H2,1-12H3
InChIKeyOYVJMARZWOSMNR-UHFFFAOYSA-N
XLogP16.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.10
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine 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 11-fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 11-fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 54176613) is 11-fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 11-fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 11-fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine is CCCCCC(C)(C)c1cc2c(c(C(C)(C)CCCCC)c1)OP(F)Oc1c(cc(C(C)(C)CCCCC)cc1C(C)(C)CCCCC)S2.
What is the InChIKey of 11-fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is OYVJMARZWOSMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72FO2PS/c1-13-17-21-25-41(5,6)33-29-35(43(9,10)27-23-19-15-3)39-37(31-33)49-38-32-34(42(7,8)26-22-18-14-2)30-36(40(38)47-48(45)46-39)44(11,12)28-24-20-16-4/h29-32H,13-28H2,1-12H3.
What are the key properties of 11-fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine?
11-fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 715.10 g/mol, XLogP of 16.24, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 54176613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).