CID 162068082

C116H170AlLiNaO17P4 — CID 162068082

IUPAC—
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(O[Al]OP1(=O)Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.O.[Li+].[Na+]
InChIInChI=1S/4C29H43O4P.Al.Li.Na.H2O/c4*1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;;;;/h4*14-17H,13H2,1-12H3,(H,30,31);;;;1H2/q;;;;+2;2*+1;/p-4
InChIKeyABRHJDLTWRQZGO-UHFFFAOYSA-J
MW2017.43 g/mol
LogP25.87
Rot. Bonds4

About CID 162068082

CID 162068082 (PubChem CID 162068082) has the molecular formula C116H170AlLiNaO17P4 and a molecular weight of 2017.43 g/mol.

Molecular Properties

Compound NameCID 162068082
PubChem CID162068082
Molecular FormulaC116H170AlLiNaO17P4
Molecular Weight2017.43 g/mol
Exact Mass2016.13
IUPAC Name—
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(O[Al]OP1(=O)Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.O.[Li+].[Na+]
InChIInChI=1S/4C29H43O4P.Al.Li.Na.H2O/c4*1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;;;;/h4*14-17H,13H2,1-12H3,(H,30,31);;;;1H2/q;;;;+2;2*+1;/p-4
InChIKeyABRHJDLTWRQZGO-UHFFFAOYSA-J
XLogP25.87
TPSA238.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002017.43
LogP ≤ 525.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

calcium;magnesium;strontium;hydride;tris(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide)
CID 158719232
lithium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide
CID 69257425
sodium 2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide
CID 23709252
sodium 11-oxido-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 162232657
aluminum tris(2,4,8,10-tetratert-butyl-6-oxido-12,13-dihydrobenzo[d][1,3,2]benzodioxaphosphonine 6-oxide)
CID 157373239
1,3,7,9-tetratert-butyl-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 172841477
sodium 1,3,7,9-tetrakis(2-methylbutan-2-yl)-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 139878547
silver 2,4,8,10-tetratert-butyl-6-oxidobenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
CID 71573958
CID 59444465
CID 59444465
CID 161332780
CID 161332780
sodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 139878544
magnesium bis(1,3,7,9-tetratert-butyl-5-methyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide)
CID 22272209

Frequently Asked Questions

What is the IUPAC name of CID 162068082?
The IUPAC name of CID 162068082 (CID 162068082) is not available.
What is the SMILES notation for CID 162068082?
The canonical SMILES for CID 162068082 is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(O[Al]OP1(=O)Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.O.[Li+].[Na+].
What is the InChIKey of CID 162068082?
The InChIKey is ABRHJDLTWRQZGO-UHFFFAOYSA-J. The full InChI is InChI=1S/4C29H43O4P.Al.Li.Na.H2O/c4*1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;;;;/h4*14-17H,13H2,1-12H3,(H,30,31);;;;1H2/q;;;;+2;2*+1;/p-4.
What are the key properties of CID 162068082?
CID 162068082 has a molecular weight of 2017.43 g/mol, XLogP of 25.87, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162068082 is sourced from PubChem (CID 162068082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).