1,3,7,9-tetratert-butyl-5-cyclohexyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine

C35H52FO2P — CID 176593630

IUPAC1,3,7,9-tetratert-butyl-5-cyclohexyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(F)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2C1CCCCC1
InChIInChI=1S/C35H52FO2P/c1-32(2,3)23-18-25-29(22-16-14-13-15-17-22)26-19-24(33(4,5)6)21-28(35(10,11)12)31(26)38-39(36)37-30(25)27(20-23)34(7,8)9/h18-22,29H,13-17H2,1-12H3
InChIKeyBEGZOVRKDZETHX-UHFFFAOYSA-N
MW554.77 g/mol
LogP11.56
Rot. Bonds1

About 1,3,7,9-tetratert-butyl-5-cyclohexyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine

1,3,7,9-tetratert-butyl-5-cyclohexyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 176593630) has the molecular formula C35H52FO2P and a molecular weight of 554.77 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-5-cyclohexyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name1,3,7,9-tetratert-butyl-5-cyclohexyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID176593630
Molecular FormulaC35H52FO2P
Molecular Weight554.77 g/mol
Exact Mass554.37
IUPAC Name1,3,7,9-tetratert-butyl-5-cyclohexyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(F)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2C1CCCCC1
InChIInChI=1S/C35H52FO2P/c1-32(2,3)23-18-25-29(22-16-14-13-15-17-22)26-19-24(33(4,5)6)21-28(35(10,11)12)31(26)38-39(36)37-30(25)27(20-23)34(7,8)9/h18-22,29H,13-17H2,1-12H3
InChIKeyBEGZOVRKDZETHX-UHFFFAOYSA-N
XLogP11.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetratert-butyl-5-cyclohexyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 1,3,7,9-tetratert-butyl-5-cyclohexyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 176593630) is 1,3,7,9-tetratert-butyl-5-cyclohexyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 1,3,7,9-tetratert-butyl-5-cyclohexyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 1,3,7,9-tetratert-butyl-5-cyclohexyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(F)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2C1CCCCC1.
What is the InChIKey of 1,3,7,9-tetratert-butyl-5-cyclohexyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is BEGZOVRKDZETHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52FO2P/c1-32(2,3)23-18-25-29(22-16-14-13-15-17-22)26-19-24(33(4,5)6)21-28(35(10,11)12)31(26)38-39(36)37-30(25)27(20-23)34(7,8)9/h18-22,29H,13-17H2,1-12H3.
What are the key properties of 1,3,7,9-tetratert-butyl-5-cyclohexyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine?
1,3,7,9-tetratert-butyl-5-cyclohexyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 554.77 g/mol, XLogP of 11.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetratert-butyl-5-cyclohexyl-11-fluoro-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 176593630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).