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

C35H47O4P — CID 172841477

IUPAC1,3,7,9-tetratert-butyl-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(Oc1ccccc1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2
InChIInChI=1S/C35H47O4P/c1-32(2,3)25-19-23-18-24-20-26(33(4,5)6)22-29(35(10,11)12)31(24)39-40(36,37-27-16-14-13-15-17-27)38-30(23)28(21-25)34(7,8)9/h13-17,19-22H,18H2,1-12H3
InChIKeyWVTBMTNMHJSEFD-UHFFFAOYSA-N
MW562.73 g/mol
LogP10.43
Rot. Bonds2

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

1,3,7,9-tetratert-butyl-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (PubChem CID 172841477) has the molecular formula C35H47O4P and a molecular weight of 562.73 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.

Molecular Properties

Compound Name1,3,7,9-tetratert-butyl-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
PubChem CID172841477
Molecular FormulaC35H47O4P
Molecular Weight562.73 g/mol
Exact Mass562.32
IUPAC Name1,3,7,9-tetratert-butyl-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(Oc1ccccc1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2
InChIInChI=1S/C35H47O4P/c1-32(2,3)25-19-23-18-24-20-26(33(4,5)6)22-29(35(10,11)12)31(24)39-40(36,37-27-16-14-13-15-17-27)38-30(23)28(21-25)34(7,8)9/h13-17,19-22H,18H2,1-12H3
InChIKeyWVTBMTNMHJSEFD-UHFFFAOYSA-N
XLogP10.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The IUPAC name of 1,3,7,9-tetratert-butyl-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (CID 172841477) is 1,3,7,9-tetratert-butyl-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.
What is the SMILES notation for 1,3,7,9-tetratert-butyl-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The canonical SMILES for 1,3,7,9-tetratert-butyl-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(Oc1ccccc1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.
What is the InChIKey of 1,3,7,9-tetratert-butyl-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The InChIKey is WVTBMTNMHJSEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47O4P/c1-32(2,3)25-19-23-18-24-20-26(33(4,5)6)22-29(35(10,11)12)31(24)39-40(36,37-27-16-14-13-15-17-27)38-30(23)28(21-25)34(7,8)9/h13-17,19-22H,18H2,1-12H3.
What are the key properties of 1,3,7,9-tetratert-butyl-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
1,3,7,9-tetratert-butyl-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide has a molecular weight of 562.73 g/mol, XLogP of 10.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetratert-butyl-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is sourced from PubChem (CID 172841477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).