lithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide

C30H44LiO4P — CID 69257425

IUPAClithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)CC2.[Li+]
InChIInChI=1S/C30H45O4P.Li/c1-27(2,3)21-15-19-13-14-20-16-22(28(4,5)6)18-24(30(10,11)12)26(20)34-35(31,32)33-25(19)23(17-21)29(7,8)9;/h15-18H,13-14H2,1-12H3,(H,31,32);/q;+1/p-1
InChIKeyYVCGQXYEXWJFED-UHFFFAOYSA-M
MW506.59 g/mol
LogP4.91
Rot. Bonds

About lithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide

lithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide (PubChem CID 69257425) has the molecular formula C30H44LiO4P and a molecular weight of 506.59 g/mol. Its IUPAC name is lithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide.

Molecular Properties

Compound Namelithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide
PubChem CID69257425
Molecular FormulaC30H44LiO4P
Molecular Weight506.59 g/mol
Exact Mass506.31
IUPAC Namelithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)CC2.[Li+]
InChIInChI=1S/C30H45O4P.Li/c1-27(2,3)21-15-19-13-14-20-16-22(28(4,5)6)18-24(30(10,11)12)26(20)34-35(31,32)33-25(19)23(17-21)29(7,8)9;/h15-18H,13-14H2,1-12H3,(H,31,32);/q;+1/p-1
InChIKeyYVCGQXYEXWJFED-UHFFFAOYSA-M
XLogP4.91
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 54.91
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 lithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide?
The IUPAC name of lithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide (CID 69257425) is lithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide.
What is the SMILES notation for lithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide?
The canonical SMILES for lithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)CC2.[Li+].
What is the InChIKey of lithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide?
The InChIKey is YVCGQXYEXWJFED-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H45O4P.Li/c1-27(2,3)21-15-19-13-14-20-16-22(28(4,5)6)18-24(30(10,11)12)26(20)34-35(31,32)33-25(19)23(17-21)29(7,8)9;/h15-18H,13-14H2,1-12H3,(H,31,32);/q;+1/p-1.
What are the key properties of lithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide?
lithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide has a molecular weight of 506.59 g/mol, XLogP of 4.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide is sourced from PubChem (CID 69257425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).