11-fluoro-3,7-dimethyl-1,9-bis(1-methylcyclohexyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine

C29H38FO2P — CID 18358506

IUPAC11-fluoro-3,7-dimethyl-1,9-bis(1-methylcyclohexyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCc1cc2c(c(C3(C)CCCCC3)c1)OP(F)Oc1c(cc(C)cc1C1(C)CCCCC1)C2
InChIInChI=1S/C29H38FO2P/c1-20-15-22-19-23-16-21(2)18-25(29(4)13-9-6-10-14-29)27(23)32-33(30)31-26(22)24(17-20)28(3)11-7-5-8-12-28/h15-18H,5-14,19H2,1-4H3
InChIKeyVSFOMSAFVNFWRK-UHFFFAOYSA-N
MW468.59 g/mol
LogP9.31
Rot. Bonds2

About 11-fluoro-3,7-dimethyl-1,9-bis(1-methylcyclohexyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine

11-fluoro-3,7-dimethyl-1,9-bis(1-methylcyclohexyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 18358506) has the molecular formula C29H38FO2P and a molecular weight of 468.59 g/mol. Its IUPAC name is 11-fluoro-3,7-dimethyl-1,9-bis(1-methylcyclohexyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name11-fluoro-3,7-dimethyl-1,9-bis(1-methylcyclohexyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID18358506
Molecular FormulaC29H38FO2P
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name11-fluoro-3,7-dimethyl-1,9-bis(1-methylcyclohexyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCc1cc2c(c(C3(C)CCCCC3)c1)OP(F)Oc1c(cc(C)cc1C1(C)CCCCC1)C2
InChIInChI=1S/C29H38FO2P/c1-20-15-22-19-23-16-21(2)18-25(29(4)13-9-6-10-14-29)27(23)32-33(30)31-26(22)24(17-20)28(3)11-7-5-8-12-28/h15-18H,5-14,19H2,1-4H3
InChIKeyVSFOMSAFVNFWRK-UHFFFAOYSA-N
XLogP9.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 59.31
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 11-fluoro-3,7-dimethyl-1,9-bis(1-methylcyclohexyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 11-fluoro-3,7-dimethyl-1,9-bis(1-methylcyclohexyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 18358506) is 11-fluoro-3,7-dimethyl-1,9-bis(1-methylcyclohexyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 11-fluoro-3,7-dimethyl-1,9-bis(1-methylcyclohexyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 11-fluoro-3,7-dimethyl-1,9-bis(1-methylcyclohexyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine is Cc1cc2c(c(C3(C)CCCCC3)c1)OP(F)Oc1c(cc(C)cc1C1(C)CCCCC1)C2.
What is the InChIKey of 11-fluoro-3,7-dimethyl-1,9-bis(1-methylcyclohexyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is VSFOMSAFVNFWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FO2P/c1-20-15-22-19-23-16-21(2)18-25(29(4)13-9-6-10-14-29)27(23)32-33(30)31-26(22)24(17-20)28(3)11-7-5-8-12-28/h15-18H,5-14,19H2,1-4H3.
What are the key properties of 11-fluoro-3,7-dimethyl-1,9-bis(1-methylcyclohexyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine?
11-fluoro-3,7-dimethyl-1,9-bis(1-methylcyclohexyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 468.59 g/mol, XLogP of 9.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-3,7-dimethyl-1,9-bis(1-methylcyclohexyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 18358506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).