carbonic acid;chromium;2,4-ditert-butyl-6-[[5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,8-bis(8-methyl-3,4,4a,5,6,7-hexahydro-2H-1,8-naphthyridin-8-ium-1-yl)octan-4-yl]iminomethyl]phenol;methane

C58H96CrN6O5+2 — CID 159448100

IUPACcarbonic acid;chromium;2,4-ditert-butyl-6-[[5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,8-bis(8-methyl-3,4,4a,5,6,7-hexahydro-2H-1,8-naphthyridin-8-ium-1-yl)octan-4-yl]iminomethyl]phenol;methane
SMILESC.C[N+]1=C2C(CCCN2CCCC(/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C(CCCN2CCCC3CCC[N+](C)=C32)/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CCC1.O=C(O)O.[Cr]
InChIInChI=1S/C56H88N6O2.CH2O3.CH4.Cr/c1-53(2,3)43-33-41(49(63)45(35-43)55(7,8)9)37-57-47(25-19-31-61-29-17-23-39-21-15-27-59(13)51(39)61)48(26-20-32-62-30-18-24-40-22-16-28-60(14)52(40)62)58-38-42-34-44(54(4,5)6)36-46(50(42)64)56(10,11)12;2-1(3)4;;/h33-40,47-48H,15-32H2,1-14H3;(H2,2,3,4);1H4;/p+2
InChIKeySZODIMRVEPYGDB-UHFFFAOYSA-P
MW1009.44 g/mol
LogP12.07
Rot. Bonds13

About carbonic acid;chromium;2,4-ditert-butyl-6-[[5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,8-bis(8-methyl-3,4,4a,5,6,7-hexahydro-2H-1,8-naphthyridin-8-ium-1-yl)octan-4-yl]iminomethyl]phenol;methane

carbonic acid;chromium;2,4-ditert-butyl-6-[[5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,8-bis(8-methyl-3,4,4a,5,6,7-hexahydro-2H-1,8-naphthyridin-8-ium-1-yl)octan-4-yl]iminomethyl]phenol;methane (PubChem CID 159448100) has the molecular formula C58H96CrN6O5+2 and a molecular weight of 1009.44 g/mol. Its IUPAC name is carbonic acid;chromium;2,4-ditert-butyl-6-[[5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,8-bis(8-methyl-3,4,4a,5,6,7-hexahydro-2H-1,8-naphthyridin-8-ium-1-yl)octan-4-yl]iminomethyl]phenol;methane.

Molecular Properties

Compound Namecarbonic acid;chromium;2,4-ditert-butyl-6-[[5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,8-bis(8-methyl-3,4,4a,5,6,7-hexahydro-2H-1,8-naphthyridin-8-ium-1-yl)octan-4-yl]iminomethyl]phenol;methane
PubChem CID159448100
Molecular FormulaC58H96CrN6O5+2
Molecular Weight1009.44 g/mol
Exact Mass1008.68
IUPAC Namecarbonic acid;chromium;2,4-ditert-butyl-6-[[5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,8-bis(8-methyl-3,4,4a,5,6,7-hexahydro-2H-1,8-naphthyridin-8-ium-1-yl)octan-4-yl]iminomethyl]phenol;methane
SMILESC.C[N+]1=C2C(CCCN2CCCC(/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C(CCCN2CCCC3CCC[N+](C)=C32)/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CCC1.O=C(O)O.[Cr]
InChIInChI=1S/C56H88N6O2.CH2O3.CH4.Cr/c1-53(2,3)43-33-41(49(63)45(35-43)55(7,8)9)37-57-47(25-19-31-61-29-17-23-39-21-15-27-59(13)51(39)61)48(26-20-32-62-30-18-24-40-22-16-28-60(14)52(40)62)58-38-42-34-44(54(4,5)6)36-46(50(42)64)56(10,11)12;2-1(3)4;;/h33-40,47-48H,15-32H2,1-14H3;(H2,2,3,4);1H4;/p+2
InChIKeySZODIMRVEPYGDB-UHFFFAOYSA-P
XLogP12.07
TPSA135.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.44
LogP ≤ 512.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze carbonic acid;chromium;2,4-ditert-butyl-6-[[5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,8-bis(8-methyl-3,4,4a,5,6,7-hexahydro-2H-1,8-naphthyridin-8-ium-1-yl)octan-4-yl]iminomethyl]phenol;methane with MolForge

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Related Compounds

carbanide;cobalt;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,5-bis[4-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)butyl]phenyl]iminomethyl]phenol;oxalic acid
CID 157361754
[[[5,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-10-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]decyl]-methylamino]-(dimethylamino)methylidene]-dimethylazanium;carbonic acid;chromium;methane
CID 158204022
4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol
CID 140659242
4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid
CID 140659315
carbanide;carbonic acid;chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,4-bis[4-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)butyl]cyclopentyl]iminomethyl]phenol
CID 157238898
4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)propyl]phenol;chromium;methane;propanedioic acid
CID 159420609
(2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid
CID 139161245
4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;chromium;propanedioic acid
CID 140659409
4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)butyl]phenol
CID 140659402
4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)propyl]phenol;cobalt;propanedioic acid
CID 140659370
2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136814344
4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt
CID 159348340

Frequently Asked Questions

What is the IUPAC name of carbonic acid;chromium;2,4-ditert-butyl-6-[[5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,8-bis(8-methyl-3,4,4a,5,6,7-hexahydro-2H-1,8-naphthyridin-8-ium-1-yl)octan-4-yl]iminomethyl]phenol;methane?
The IUPAC name of carbonic acid;chromium;2,4-ditert-butyl-6-[[5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,8-bis(8-methyl-3,4,4a,5,6,7-hexahydro-2H-1,8-naphthyridin-8-ium-1-yl)octan-4-yl]iminomethyl]phenol;methane (CID 159448100) is carbonic acid;chromium;2,4-ditert-butyl-6-[[5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,8-bis(8-methyl-3,4,4a,5,6,7-hexahydro-2H-1,8-naphthyridin-8-ium-1-yl)octan-4-yl]iminomethyl]phenol;methane.
What is the SMILES notation for carbonic acid;chromium;2,4-ditert-butyl-6-[[5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,8-bis(8-methyl-3,4,4a,5,6,7-hexahydro-2H-1,8-naphthyridin-8-ium-1-yl)octan-4-yl]iminomethyl]phenol;methane?
The canonical SMILES for carbonic acid;chromium;2,4-ditert-butyl-6-[[5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,8-bis(8-methyl-3,4,4a,5,6,7-hexahydro-2H-1,8-naphthyridin-8-ium-1-yl)octan-4-yl]iminomethyl]phenol;methane is C.C[N+]1=C2C(CCCN2CCCC(/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C(CCCN2CCCC3CCC[N+](C)=C32)/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CCC1.O=C(O)O.[Cr].
What is the InChIKey of carbonic acid;chromium;2,4-ditert-butyl-6-[[5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,8-bis(8-methyl-3,4,4a,5,6,7-hexahydro-2H-1,8-naphthyridin-8-ium-1-yl)octan-4-yl]iminomethyl]phenol;methane?
The InChIKey is SZODIMRVEPYGDB-UHFFFAOYSA-P. The full InChI is InChI=1S/C56H88N6O2.CH2O3.CH4.Cr/c1-53(2,3)43-33-41(49(63)45(35-43)55(7,8)9)37-57-47(25-19-31-61-29-17-23-39-21-15-27-59(13)51(39)61)48(26-20-32-62-30-18-24-40-22-16-28-60(14)52(40)62)58-38-42-34-44(54(4,5)6)36-46(50(42)64)56(10,11)12;2-1(3)4;;/h33-40,47-48H,15-32H2,1-14H3;(H2,2,3,4);1H4;/p+2.
What are the key properties of carbonic acid;chromium;2,4-ditert-butyl-6-[[5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,8-bis(8-methyl-3,4,4a,5,6,7-hexahydro-2H-1,8-naphthyridin-8-ium-1-yl)octan-4-yl]iminomethyl]phenol;methane?
carbonic acid;chromium;2,4-ditert-butyl-6-[[5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,8-bis(8-methyl-3,4,4a,5,6,7-hexahydro-2H-1,8-naphthyridin-8-ium-1-yl)octan-4-yl]iminomethyl]phenol;methane has a molecular weight of 1009.44 g/mol, XLogP of 12.07, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;chromium;2,4-ditert-butyl-6-[[5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,8-bis(8-methyl-3,4,4a,5,6,7-hexahydro-2H-1,8-naphthyridin-8-ium-1-yl)octan-4-yl]iminomethyl]phenol;methane is sourced from PubChem (CID 159448100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).