1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

C51H64O7P2 — CID 24860053

IUPAC1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(=O)(C(c1ccco1)P1(=O)Oc3c(cc(C)cc3C(C)(C)C)Cc3cc(C)cc(C(C)(C)C)c3O1)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C51H64O7P2/c1-30-20-34-28-35-21-31(2)25-39(49(8,9)10)44(35)56-59(52,55-43(34)38(24-30)48(5,6)7)47(42-18-17-19-54-42)60(53)57-45-36(22-32(3)26-40(45)50(11,12)13)29-37-23-33(4)27-41(46(37)58-60)51(14,15)16/h17-27,47H,28-29H2,1-16H3
InChIKeyMUSQXRFYQDQVRC-UHFFFAOYSA-N
MW851.01 g/mol
LogP15.21
Rot. Bonds3

About 1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (PubChem CID 24860053) has the molecular formula C51H64O7P2 and a molecular weight of 851.01 g/mol. Its IUPAC name is 1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.

Molecular Properties

Compound Name1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
PubChem CID24860053
Molecular FormulaC51H64O7P2
Molecular Weight851.01 g/mol
Exact Mass850.41
IUPAC Name1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(=O)(C(c1ccco1)P1(=O)Oc3c(cc(C)cc3C(C)(C)C)Cc3cc(C)cc(C(C)(C)C)c3O1)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C51H64O7P2/c1-30-20-34-28-35-21-31(2)25-39(49(8,9)10)44(35)56-59(52,55-43(34)38(24-30)48(5,6)7)47(42-18-17-19-54-42)60(53)57-45-36(22-32(3)26-40(45)50(11,12)13)29-37-23-33(4)27-41(46(37)58-60)51(14,15)16/h17-27,47H,28-29H2,1-16H3
InChIKeyMUSQXRFYQDQVRC-UHFFFAOYSA-N
XLogP15.21
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.01
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The IUPAC name of 1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (CID 24860053) is 1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.
What is the SMILES notation for 1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The canonical SMILES for 1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is Cc1cc2c(c(C(C)(C)C)c1)OP(=O)(C(c1ccco1)P1(=O)Oc3c(cc(C)cc3C(C)(C)C)Cc3cc(C)cc(C(C)(C)C)c3O1)Oc1c(cc(C)cc1C(C)(C)C)C2.
What is the InChIKey of 1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The InChIKey is MUSQXRFYQDQVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64O7P2/c1-30-20-34-28-35-21-31(2)25-39(49(8,9)10)44(35)56-59(52,55-43(34)38(24-30)48(5,6)7)47(42-18-17-19-54-42)60(53)57-45-36(22-32(3)26-40(45)50(11,12)13)29-37-23-33(4)27-41(46(37)58-60)51(14,15)16/h17-27,47H,28-29H2,1-16H3.
What are the key properties of 1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide has a molecular weight of 851.01 g/mol, XLogP of 15.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is sourced from PubChem (CID 24860053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).