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

C47H71CoN4O6+ — CID 140659370

IUPAC4-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
SMILESCC(C)(C)c1cc(/C=N/C2CCCCC2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(CCCN2CCC[N+]3=C2CCCCC3)c1.O=C(O)CC(=O)O.[Co]
InChIInChI=1S/C44H66N4O2.C3H4O4.Co/c1-42(2,3)34-25-31(17-15-22-48-24-16-23-47-21-14-10-11-20-39(47)48)40(49)32(26-34)29-45-37-18-12-13-19-38(37)46-30-33-27-35(43(4,5)6)28-36(41(33)50)44(7,8)9;4-2(5)1-3(6)7;/h25-30,37-38H,10-24H2,1-9H3,(H-,45,46,49,50);1H2,(H,4,5)(H,6,7);/p+1
InChIKeyRYKPJACFLFRZHU-UHFFFAOYSA-O
MW847.04 g/mol
LogP9.01
Rot. Bonds10

About 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

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 (PubChem CID 140659370) has the molecular formula C47H71CoN4O6+ and a molecular weight of 847.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID140659370
Molecular FormulaC47H71CoN4O6+
Molecular Weight847.04 g/mol
Exact Mass846.47
IUPAC Name4-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
SMILESCC(C)(C)c1cc(/C=N/C2CCCCC2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(CCCN2CCC[N+]3=C2CCCCC3)c1.O=C(O)CC(=O)O.[Co]
InChIInChI=1S/C44H66N4O2.C3H4O4.Co/c1-42(2,3)34-25-31(17-15-22-48-24-16-23-47-21-14-10-11-20-39(47)48)40(49)32(26-34)29-45-37-18-12-13-19-38(37)46-30-33-27-35(43(4,5)6)28-36(41(33)50)44(7,8)9;4-2(5)1-3(6)7;/h25-30,37-38H,10-24H2,1-9H3,(H-,45,46,49,50);1H2,(H,4,5)(H,6,7);/p+1
InChIKeyRYKPJACFLFRZHU-UHFFFAOYSA-O
XLogP9.01
TPSA146.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.04
LogP ≤ 59.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-(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]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-[[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
2-[3-(1-benzyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium-9-yl)propyl]-6-[[2-[[3-[3-(1-benzyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium-9-yl)propyl]-5-tert-butyl-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol;2-[3-(7-benzyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-1-yl)propyl]-4-tert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;4-tert-butyl-2-[[2-[[5-tert-butyl-3-[3-(9-ethyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(9-ethyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;4-tert-butyl-2-[[2-[[5-tert-butyl-3-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]-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;carbanide;chromium;oxalic acid;tetrahydrate
CID 161461577
4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;carbanide;cobalt
CID 159231556
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese;chloride
CID 146161249
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese(3+)
CID 137305952
2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 137139639
cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate
CID 173167408
butanedioic acid;tetrakis(2-tert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol);cobalt;tris(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol);oxalic acid;6-oxoheptanoic acid;8-oxononanoic acid;7-oxooctanoic acid;pentanedioic acid;propanedioic acid
CID 159616889

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(/C=N/C2CCCCC2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(CCCN2CCC[N+]3=C2CCCCC3)c1.O=C(O)CC(=O)O.[Co].
What is the InChIKey of 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?
The InChIKey is RYKPJACFLFRZHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H66N4O2.C3H4O4.Co/c1-42(2,3)34-25-31(17-15-22-48-24-16-23-47-21-14-10-11-20-39(47)48)40(49)32(26-34)29-45-37-18-12-13-19-38(37)46-30-33-27-35(43(4,5)6)28-36(41(33)50)44(7,8)9;4-2(5)1-3(6)7;/h25-30,37-38H,10-24H2,1-9H3,(H-,45,46,49,50);1H2,(H,4,5)(H,6,7);/p+1.
What are the key properties of 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?
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 has a molecular weight of 847.04 g/mol, XLogP of 9.01, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140659370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).