dialuminum;2-tert-butyl-6,6-dimethyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazonia-1-phosphaspiro[2.5]octa-1,4,7-triene-5,7-diolate;fluorobenzene;hexachloride

C35H42Al2Cl6FN2O2P — CID 139188258

IUPACdialuminum;2-tert-butyl-6,6-dimethyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazonia-1-phosphaspiro[2.5]octa-1,4,7-triene-5,7-diolate;fluorobenzene;hexachloride
SMILESCc1cc(C)c([N+]2=C([O-])C(C)(C)C([O-])=[N+](c3c(C)cc(C)cc3C)C23P=C3C(C)(C)C)c(C)c1.Fc1ccccc1.[Al+3].[Al+3].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C29H37N2O2P.C6H5F.2Al.6ClH/c1-16-12-18(3)22(19(4)13-16)30-25(32)28(10,11)26(33)31(29(30)24(34-29)27(7,8)9)23-20(5)14-17(2)15-21(23)6;7-6-4-2-1-3-5-6;;;;;;;;/h12-15H,1-11H3;1-5H;;;6*1H/q;;2*+3;;;;;;/p-6
InChIKeyBGWPGYZZBVHGJC-UHFFFAOYSA-H
MW839.39 g/mol
LogP-12.00
Rot. Bonds2

About dialuminum;2-tert-butyl-6,6-dimethyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazonia-1-phosphaspiro[2.5]octa-1,4,7-triene-5,7-diolate;fluorobenzene;hexachloride

dialuminum;2-tert-butyl-6,6-dimethyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazonia-1-phosphaspiro[2.5]octa-1,4,7-triene-5,7-diolate;fluorobenzene;hexachloride (PubChem CID 139188258) has the molecular formula C35H42Al2Cl6FN2O2P and a molecular weight of 839.39 g/mol. Its IUPAC name is dialuminum;2-tert-butyl-6,6-dimethyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazonia-1-phosphaspiro[2.5]octa-1,4,7-triene-5,7-diolate;fluorobenzene;hexachloride.

Molecular Properties

Compound Namedialuminum;2-tert-butyl-6,6-dimethyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazonia-1-phosphaspiro[2.5]octa-1,4,7-triene-5,7-diolate;fluorobenzene;hexachloride
PubChem CID139188258
Molecular FormulaC35H42Al2Cl6FN2O2P
Molecular Weight839.39 g/mol
Exact Mass836.07
IUPAC Namedialuminum;2-tert-butyl-6,6-dimethyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazonia-1-phosphaspiro[2.5]octa-1,4,7-triene-5,7-diolate;fluorobenzene;hexachloride
SMILESCc1cc(C)c([N+]2=C([O-])C(C)(C)C([O-])=[N+](c3c(C)cc(C)cc3C)C23P=C3C(C)(C)C)c(C)c1.Fc1ccccc1.[Al+3].[Al+3].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C29H37N2O2P.C6H5F.2Al.6ClH/c1-16-12-18(3)22(19(4)13-16)30-25(32)28(10,11)26(33)31(29(30)24(34-29)27(7,8)9)23-20(5)14-17(2)15-21(23)6;7-6-4-2-1-3-5-6;;;;;;;;/h12-15H,1-11H3;1-5H;;;6*1H/q;;2*+3;;;;;;/p-6
InChIKeyBGWPGYZZBVHGJC-UHFFFAOYSA-H
XLogP-12.00
TPSA52.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500839.39
LogP ≤ 5-12.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dialuminum;2-tert-butyl-6,6-dimethyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazonia-1-phosphaspiro[2.5]octa-1,4,7-triene-5,7-diolate;fluorobenzene;hexachloride with MolForge

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Related Compounds

2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium
CID 153434958
(4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium
CID 139182742
fluoro(1,2,3,4,5,6-13C6)cyclohexatriene
CID 76973692
tert-butylbenzene;1,3,5-trimethylbenzene
CID 173429948
ethane;1-fluoro-3-methylbenzene;tetrachloromethane
CID 91543294
1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene
CID 160743052
fluorobenzene fluoride
CID 139243602
cobalt;fluorobenzene
CID 139244086
fluorobenzene;nickel
CID 175250202
bis(4-tert-butylphenyl)iodanium;bis(4-fluorophenyl)iodanium;bis(4-methylphenyl)iodanium;diphenyliodanium
CID 159038581
2,6-dimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyridin-1-ium tetrafluoroborate
CID 169409962
ethane;1-fluoro-3-methylbenzene
CID 123790085

Frequently Asked Questions

What is the IUPAC name of dialuminum;2-tert-butyl-6,6-dimethyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazonia-1-phosphaspiro[2.5]octa-1,4,7-triene-5,7-diolate;fluorobenzene;hexachloride?
The IUPAC name of dialuminum;2-tert-butyl-6,6-dimethyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazonia-1-phosphaspiro[2.5]octa-1,4,7-triene-5,7-diolate;fluorobenzene;hexachloride (CID 139188258) is dialuminum;2-tert-butyl-6,6-dimethyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazonia-1-phosphaspiro[2.5]octa-1,4,7-triene-5,7-diolate;fluorobenzene;hexachloride.
What is the SMILES notation for dialuminum;2-tert-butyl-6,6-dimethyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazonia-1-phosphaspiro[2.5]octa-1,4,7-triene-5,7-diolate;fluorobenzene;hexachloride?
The canonical SMILES for dialuminum;2-tert-butyl-6,6-dimethyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazonia-1-phosphaspiro[2.5]octa-1,4,7-triene-5,7-diolate;fluorobenzene;hexachloride is Cc1cc(C)c([N+]2=C([O-])C(C)(C)C([O-])=[N+](c3c(C)cc(C)cc3C)C23P=C3C(C)(C)C)c(C)c1.Fc1ccccc1.[Al+3].[Al+3].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of dialuminum;2-tert-butyl-6,6-dimethyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazonia-1-phosphaspiro[2.5]octa-1,4,7-triene-5,7-diolate;fluorobenzene;hexachloride?
The InChIKey is BGWPGYZZBVHGJC-UHFFFAOYSA-H. The full InChI is InChI=1S/C29H37N2O2P.C6H5F.2Al.6ClH/c1-16-12-18(3)22(19(4)13-16)30-25(32)28(10,11)26(33)31(29(30)24(34-29)27(7,8)9)23-20(5)14-17(2)15-21(23)6;7-6-4-2-1-3-5-6;;;;;;;;/h12-15H,1-11H3;1-5H;;;6*1H/q;;2*+3;;;;;;/p-6.
What are the key properties of dialuminum;2-tert-butyl-6,6-dimethyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazonia-1-phosphaspiro[2.5]octa-1,4,7-triene-5,7-diolate;fluorobenzene;hexachloride?
dialuminum;2-tert-butyl-6,6-dimethyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazonia-1-phosphaspiro[2.5]octa-1,4,7-triene-5,7-diolate;fluorobenzene;hexachloride has a molecular weight of 839.39 g/mol, XLogP of -12.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;2-tert-butyl-6,6-dimethyl-4,8-bis(2,4,6-trimethylphenyl)-4,8-diazonia-1-phosphaspiro[2.5]octa-1,4,7-triene-5,7-diolate;fluorobenzene;hexachloride is sourced from PubChem (CID 139188258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).