carbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+))

C201H321Fe6N9O16 — CID 162284647

IUPACcarbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+))
SMILESC1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CC1(C)C(/C=C2/C(=O)C(/C=C3\N(CCCC4CCCC4)c4ccccc4C3(C)C)=C2[O-])=[N+](CCCC2CCCC2)c2ccccc21.CC1CC(C(C)(C)C)C(OC(=O)C2=C(C(C)C)C(=C3C(=O)C(c4[nH]c(NC(=O)CCC(=O)C5CCCC5)c(C(=O)OC5C(C(C)(C)C)CC(C)CC5C(C)(C)C)c4C(C)C)=C3O)C/C2=N\C(=O)CCC(=O)C2CCCC2)C(C(C)(C)C)C1.CCN(CCCC1CCCC1)C1=CC(=N\C(=O)C(C)(C)CC)/C(=C2/C(=O)C(c3ccc(N(CC)CCCC4CCCC4)cc3NC(=O)C(C)(C)CC)=C2O)C=C1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/C69H103N3O10.C48H70N4O4.C42H52N2O2.6C5H10.12CH3.6Fe/c1-36(2)52-42(35-47(70-50(75)29-27-48(73)40-23-19-20-24-40)55(52)64(79)81-61-43(66(7,8)9)31-38(5)32-44(61)67(10,11)12)54-59(77)57(60(54)78)58-53(37(3)4)56(63(72-58)71-51(76)30-28-49(74)41-25-21-22-26-41)65(80)82-62-45(68(13,14)15)33-39(6)34-46(62)69(16,17)18;1-9-47(5,6)45(55)49-39-31-35(51(11-3)29-17-23-33-19-13-14-20-33)25-27-37(39)41-43(53)42(44(41)54)38-28-26-36(32-40(38)50-46(56)48(7,8)10-2)52(12-4)30-18-24-34-21-15-16-22-34;1-41(2)33-21-9-11-23-35(33)43(25-13-19-29-15-5-6-16-29)37(41)27-31-39(45)32(40(31)46)28-38-42(3,4)34-22-10-12-24-36(34)44(38)26-14-20-30-17-7-8-18-30;6*1-2-4-5-3-1;;;;;;;;;;;;;;;;;;/h36-41,43-46,61-62,72,77H,19-35H2,1-18H3,(H,71,76);25-28,31-34,53H,9-24,29-30H2,1-8H3,(H,49,55);9-12,21-24,27-30H,5-8,13-20,25-26H2,1-4H3;6*1-5H2;12*1H3;;;;;;/q;;;;;;;;;12*-1;6*+2/b54-42?,70-47+;42-38+,50-40+;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyUHQWZVCAWPOBFO-ROFDUADQSA-N
MW3454.90 g/mol
LogP52.63
Rot. Bonds44

About carbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+))

carbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+)) (PubChem CID 162284647) has the molecular formula C201H321Fe6N9O16 and a molecular weight of 3454.90 g/mol. Its IUPAC name is carbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+)).

Molecular Properties

Compound Namecarbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+))
PubChem CID162284647
Molecular FormulaC201H321Fe6N9O16
Molecular Weight3454.90 g/mol
Exact Mass3453.07
IUPAC Namecarbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+))
SMILESC1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CC1(C)C(/C=C2/C(=O)C(/C=C3\N(CCCC4CCCC4)c4ccccc4C3(C)C)=C2[O-])=[N+](CCCC2CCCC2)c2ccccc21.CC1CC(C(C)(C)C)C(OC(=O)C2=C(C(C)C)C(=C3C(=O)C(c4[nH]c(NC(=O)CCC(=O)C5CCCC5)c(C(=O)OC5C(C(C)(C)C)CC(C)CC5C(C)(C)C)c4C(C)C)=C3O)C/C2=N\C(=O)CCC(=O)C2CCCC2)C(C(C)(C)C)C1.CCN(CCCC1CCCC1)C1=CC(=N\C(=O)C(C)(C)CC)/C(=C2/C(=O)C(c3ccc(N(CC)CCCC4CCCC4)cc3NC(=O)C(C)(C)CC)=C2O)C=C1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/C69H103N3O10.C48H70N4O4.C42H52N2O2.6C5H10.12CH3.6Fe/c1-36(2)52-42(35-47(70-50(75)29-27-48(73)40-23-19-20-24-40)55(52)64(79)81-61-43(66(7,8)9)31-38(5)32-44(61)67(10,11)12)54-59(77)57(60(54)78)58-53(37(3)4)56(63(72-58)71-51(76)30-28-49(74)41-25-21-22-26-41)65(80)82-62-45(68(13,14)15)33-39(6)34-46(62)69(16,17)18;1-9-47(5,6)45(55)49-39-31-35(51(11-3)29-17-23-33-19-13-14-20-33)25-27-37(39)41-43(53)42(44(41)54)38-28-26-36(32-40(38)50-46(56)48(7,8)10-2)52(12-4)30-18-24-34-21-15-16-22-34;1-41(2)33-21-9-11-23-35(33)43(25-13-19-29-15-5-6-16-29)37(41)27-31-39(45)32(40(31)46)28-38-42(3,4)34-22-10-12-24-36(34)44(38)26-14-20-30-17-7-8-18-30;6*1-2-4-5-3-1;;;;;;;;;;;;;;;;;;/h36-41,43-46,61-62,72,77H,19-35H2,1-18H3,(H,71,76);25-28,31-34,53H,9-24,29-30H2,1-8H3,(H,49,55);9-12,21-24,27-30H,5-8,13-20,25-26H2,1-4H3;6*1-5H2;12*1H3;;;;;;/q;;;;;;;;;12*-1;6*+2/b54-42?,70-47+;42-38+,50-40+;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyUHQWZVCAWPOBFO-ROFDUADQSA-N
XLogP52.63
TPSA347.05 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds44
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003454.90
LogP ≤ 552.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze carbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+)) with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(dibenzylamino)phenyl]-4-(4-dibenzylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;2-[4-(diethylamino)phenyl]-4-[4-[ethyl(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;(4E)-4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-oxocyclobuten-1-olate;3-hydroxy-2-(1H-indol-3-yl)-4-indol-3-ylidenecyclobut-2-en-1-one;3-hydroxy-2-[2,4,6-tris(3-methoxypropylamino)pyrimidin-5-yl]-4-[2,4,6-tris(methylimino)-1,3-diazinan-5-ylidene]cyclobut-2-en-1-one
CID 158258569
carbanide;tetrakis(cyclopentane);2-cyclopentyl-N-[3-[5-[(3Z)-3-[1-[3-[(2-cyclopentylacetyl)amino]phenyl]-2-hydroxy-4,6-dioxopyrimidin-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]phenyl]acetamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;tetrakis(iron(2+));methane
CID 162270287
N-[3-[bis(4-cyclopentylbutyl)amino]-6-[3-(2-tert-butyl-5-methyl-3-oxo-1H-pyrazol-4-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohex-2-en-1-ylidene]-2,2-dimethylbutanamide;N-[2-[3-(1-tert-butyl-3-ethyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]cyclopentanecarboxamide;N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-[3-cyclopentylpropyl(ethyl)amino]phenyl]-2,2-dimethylbutanamide;carbanide;pentakis(cyclopentane);N-[2-[3-[1-(dicyclohexylmethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]cyclopentanecarboxamide;ethyl 5-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;pentakis(iron(2+))
CID 162284400
carbanide;tetrakis(cyclopentane);2-cyclopentyl-N-[3-[5-[(3Z)-3-[1-[3-[(2-cyclopentylacetyl)amino]phenyl]-2-hydroxy-4,6-dioxopyrimidin-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]phenyl]acetamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;tetrakis(iron(2+))
CID 162287928

Frequently Asked Questions

What is the IUPAC name of carbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+))?
The IUPAC name of carbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+)) (CID 162284647) is carbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+)).
What is the SMILES notation for carbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+))?
The canonical SMILES for carbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+)) is C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CC1(C)C(/C=C2/C(=O)C(/C=C3\N(CCCC4CCCC4)c4ccccc4C3(C)C)=C2[O-])=[N+](CCCC2CCCC2)c2ccccc21.CC1CC(C(C)(C)C)C(OC(=O)C2=C(C(C)C)C(=C3C(=O)C(c4[nH]c(NC(=O)CCC(=O)C5CCCC5)c(C(=O)OC5C(C(C)(C)C)CC(C)CC5C(C)(C)C)c4C(C)C)=C3O)C/C2=N\C(=O)CCC(=O)C2CCCC2)C(C(C)(C)C)C1.CCN(CCCC1CCCC1)C1=CC(=N\C(=O)C(C)(C)CC)/C(=C2/C(=O)C(c3ccc(N(CC)CCCC4CCCC4)cc3NC(=O)C(C)(C)CC)=C2O)C=C1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].
What is the InChIKey of carbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+))?
The InChIKey is UHQWZVCAWPOBFO-ROFDUADQSA-N. The full InChI is InChI=1S/C69H103N3O10.C48H70N4O4.C42H52N2O2.6C5H10.12CH3.6Fe/c1-36(2)52-42(35-47(70-50(75)29-27-48(73)40-23-19-20-24-40)55(52)64(79)81-61-43(66(7,8)9)31-38(5)32-44(61)67(10,11)12)54-59(77)57(60(54)78)58-53(37(3)4)56(63(72-58)71-51(76)30-28-49(74)41-25-21-22-26-41)65(80)82-62-45(68(13,14)15)33-39(6)34-46(62)69(16,17)18;1-9-47(5,6)45(55)49-39-31-35(51(11-3)29-17-23-33-19-13-14-20-33)25-27-37(39)41-43(53)42(44(41)54)38-28-26-36(32-40(38)50-46(56)48(7,8)10-2)52(12-4)30-18-24-34-21-15-16-22-34;1-41(2)33-21-9-11-23-35(33)43(25-13-19-29-15-5-6-16-29)37(41)27-31-39(45)32(40(31)46)28-38-42(3,4)34-22-10-12-24-36(34)44(38)26-14-20-30-17-7-8-18-30;6*1-2-4-5-3-1;;;;;;;;;;;;;;;;;;/h36-41,43-46,61-62,72,77H,19-35H2,1-18H3,(H,71,76);25-28,31-34,53H,9-24,29-30H2,1-8H3,(H,49,55);9-12,21-24,27-30H,5-8,13-20,25-26H2,1-4H3;6*1-5H2;12*1H3;;;;;;/q;;;;;;;;;12*-1;6*+2/b54-42?,70-47+;42-38+,50-40+;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of carbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+))?
carbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+)) has a molecular weight of 3454.90 g/mol, XLogP of 52.63, 44 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;hexakis(cyclopentane);(4E)-4-[[1-(3-cyclopentylpropyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;N-[5-[3-cyclopentylpropyl(ethyl)amino]-2-[(3E)-3-[4-[3-cyclopentylpropyl(ethyl)amino]-6-(2,2-dimethylbutanoylimino)cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;(2,6-ditert-butyl-4-methylcyclohexyl) 2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[4-(4-cyclopentyl-4-oxobutanoyl)imino-3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-propan-2-yl-1H-pyrrole-3-carboxylate;hexakis(iron(2+)) is sourced from PubChem (CID 162284647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).