11-fluoro-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine

C44H72FO2PS — CID 88607272

IUPAC11-fluoro-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCC(C)(C)CC(C)(C)c1cc2c(c(C(C)(C)CC(C)(C)C)c1)OP(F)Oc1c(cc(C(C)(C)CC(C)(C)C)cc1C(C)(C)CC(C)(C)C)S2
InChIInChI=1S/C44H72FO2PS/c1-37(2,3)25-41(13,14)29-21-31(43(17,18)27-39(7,8)9)35-33(23-29)49-34-24-30(42(15,16)26-38(4,5)6)22-32(36(34)47-48(45)46-35)44(19,20)28-40(10,11)12/h21-24H,25-28H2,1-20H3
InChIKeyGAUOEGUMKCFPBM-UHFFFAOYSA-N
MW715.10 g/mol
LogP15.66
Rot. Bonds8

About 11-fluoro-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine

11-fluoro-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 88607272) 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(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name11-fluoro-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID88607272
Molecular FormulaC44H72FO2PS
Molecular Weight715.10 g/mol
Exact Mass714.50
IUPAC Name11-fluoro-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCC(C)(C)CC(C)(C)c1cc2c(c(C(C)(C)CC(C)(C)C)c1)OP(F)Oc1c(cc(C(C)(C)CC(C)(C)C)cc1C(C)(C)CC(C)(C)C)S2
InChIInChI=1S/C44H72FO2PS/c1-37(2,3)25-41(13,14)29-21-31(43(17,18)27-39(7,8)9)35-33(23-29)49-34-24-30(42(15,16)26-38(4,5)6)22-32(36(34)47-48(45)46-35)44(19,20)28-40(10,11)12/h21-24H,25-28H2,1-20H3
InChIKeyGAUOEGUMKCFPBM-UHFFFAOYSA-N
XLogP15.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.10
LogP ≤ 515.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 11-fluoro-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 88607272) is 11-fluoro-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 11-fluoro-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 11-fluoro-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine is CC(C)(C)CC(C)(C)c1cc2c(c(C(C)(C)CC(C)(C)C)c1)OP(F)Oc1c(cc(C(C)(C)CC(C)(C)C)cc1C(C)(C)CC(C)(C)C)S2.
What is the InChIKey of 11-fluoro-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is GAUOEGUMKCFPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72FO2PS/c1-37(2,3)25-41(13,14)29-21-31(43(17,18)27-39(7,8)9)35-33(23-29)49-34-24-30(42(15,16)26-38(4,5)6)22-32(36(34)47-48(45)46-35)44(19,20)28-40(10,11)12/h21-24H,25-28H2,1-20H3.
What are the key properties of 11-fluoro-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine?
11-fluoro-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 715.10 g/mol, XLogP of 15.66, 8 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(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 88607272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).