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+))

C198H305Fe5N19O21 — CID 162284400

IUPACN-[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+))
SMILESC1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CCC(C)(C)C(=O)/N=C1\C=C(N(CCCCC2CCCC2)CCCCC2CCCC2)CCC1=C1C(=O)C(c2c(C)[nH]n(C(C)(C)C)c2=O)=C1O.CCC1=NN(C(C)(C)C)C(=O)C1=C1C(=O)C(c2ccc(N(CC)CC)cc2NC(=O)C2CCCC2)=C1O.CCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C4CCCCC4)C4CCCCC4)N=C3C)C2=O)c(NC(=O)C2CCCC2)c1.CCN(CCCC1CCCC1)c1ccc(C2=C(O)C(=C3C(=O)N(C(C)(C)C)N=C3C)C2=O)c(NC(=O)C(C)(C)CC)c1.CCOC(=O)c1c(C)[nH]c(C2=C(O)C(=C3C(=O)N(C(C)(C)C)N=C3C)C2=O)c1C.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/C42H64N4O4.C37H50N4O4.C34H48N4O4.C29H38N4O4.C21H25N3O5.5C5H10.10CH3.5Fe/c1-8-42(6,7)40(50)43-33-27-31(45(25-15-13-21-29-17-9-10-18-29)26-16-14-22-30-19-11-12-20-30)23-24-32(33)35-37(47)36(38(35)48)34-28(2)44-46(39(34)49)41(3,4)5;1-4-40(5-2)27-20-21-28(29(22-27)38-36(44)26-18-12-13-19-26)31-34(42)32(35(31)43)30-23(3)39-41(37(30)45)33(24-14-8-6-9-15-24)25-16-10-7-11-17-25;1-9-34(7,8)32(42)35-25-20-23(37(10-2)19-13-16-22-14-11-12-15-22)17-18-24(25)27-29(39)28(30(27)40)26-21(3)36-38(31(26)41)33(4,5)6;1-7-20-23(28(37)33(31-20)29(4,5)6)24-25(34)22(26(24)35)19-15-14-18(32(8-2)9-3)16-21(19)30-27(36)17-12-10-11-13-17;1-8-29-20(28)12-9(2)16(22-10(12)3)15-17(25)14(18(15)26)13-11(4)23-24(19(13)27)21(5,6)7;5*1-2-4-5-3-1;;;;;;;;;;;;;;;/h27,29-30,44,47H,8-26H2,1-7H3;20-22,24-26,33,42H,4-19H2,1-3H3,(H,38,44);17-18,20,22,39H,9-16,19H2,1-8H3,(H,35,42);14-17,34H,7-13H2,1-6H3,(H,30,36);22,25H,8H2,1-7H3;5*1-5H2;10*1H3;;;;;/q;;;;;;;;;;10*-1;5*+2/b35-32?,43-33+;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyHGYRTQSFZDNOJB-QQWLKCQGSA-N
MW3566.95 g/mol
LogP46.51
Rot. Bonds43

About 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+))

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+)) (PubChem CID 162284400) has the molecular formula C198H305Fe5N19O21 and a molecular weight of 3566.95 g/mol. Its IUPAC name is 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+)).

Molecular Properties

Compound NameN-[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+))
PubChem CID162284400
Molecular FormulaC198H305Fe5N19O21
Molecular Weight3566.95 g/mol
Exact Mass3565.01
IUPAC NameN-[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+))
SMILESC1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CCC(C)(C)C(=O)/N=C1\C=C(N(CCCCC2CCCC2)CCCCC2CCCC2)CCC1=C1C(=O)C(c2c(C)[nH]n(C(C)(C)C)c2=O)=C1O.CCC1=NN(C(C)(C)C)C(=O)C1=C1C(=O)C(c2ccc(N(CC)CC)cc2NC(=O)C2CCCC2)=C1O.CCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C4CCCCC4)C4CCCCC4)N=C3C)C2=O)c(NC(=O)C2CCCC2)c1.CCN(CCCC1CCCC1)c1ccc(C2=C(O)C(=C3C(=O)N(C(C)(C)C)N=C3C)C2=O)c(NC(=O)C(C)(C)CC)c1.CCOC(=O)c1c(C)[nH]c(C2=C(O)C(=C3C(=O)N(C(C)(C)C)N=C3C)C2=O)c1C.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/C42H64N4O4.C37H50N4O4.C34H48N4O4.C29H38N4O4.C21H25N3O5.5C5H10.10CH3.5Fe/c1-8-42(6,7)40(50)43-33-27-31(45(25-15-13-21-29-17-9-10-18-29)26-16-14-22-30-19-11-12-20-30)23-24-32(33)35-37(47)36(38(35)48)34-28(2)44-46(39(34)49)41(3,4)5;1-4-40(5-2)27-20-21-28(29(22-27)38-36(44)26-18-12-13-19-26)31-34(42)32(35(31)43)30-23(3)39-41(37(30)45)33(24-14-8-6-9-15-24)25-16-10-7-11-17-25;1-9-34(7,8)32(42)35-25-20-23(37(10-2)19-13-16-22-14-11-12-15-22)17-18-24(25)27-29(39)28(30(27)40)26-21(3)36-38(31(26)41)33(4,5)6;1-7-20-23(28(37)33(31-20)29(4,5)6)24-25(34)22(26(24)35)19-15-14-18(32(8-2)9-3)16-21(19)30-27(36)17-12-10-11-13-17;1-8-29-20(28)12-9(2)16(22-10(12)3)15-17(25)14(18(15)26)13-11(4)23-24(19(13)27)21(5,6)7;5*1-2-4-5-3-1;;;;;;;;;;;;;;;/h27,29-30,44,47H,8-26H2,1-7H3;20-22,24-26,33,42H,4-19H2,1-3H3,(H,38,44);17-18,20,22,39H,9-16,19H2,1-8H3,(H,35,42);14-17,34H,7-13H2,1-6H3,(H,30,36);22,25H,8H2,1-7H3;5*1-5H2;10*1H3;;;;;/q;;;;;;;;;;10*-1;5*+2/b35-32?,43-33+;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyHGYRTQSFZDNOJB-QQWLKCQGSA-N
XLogP46.51
TPSA526.75 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds43
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003566.95
LogP ≤ 546.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Analyze 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+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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+))?
The IUPAC name of 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) is 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+)).
What is the SMILES notation for 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+))?
The canonical SMILES for 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+)) is C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CCC(C)(C)C(=O)/N=C1\C=C(N(CCCCC2CCCC2)CCCCC2CCCC2)CCC1=C1C(=O)C(c2c(C)[nH]n(C(C)(C)C)c2=O)=C1O.CCC1=NN(C(C)(C)C)C(=O)C1=C1C(=O)C(c2ccc(N(CC)CC)cc2NC(=O)C2CCCC2)=C1O.CCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C4CCCCC4)C4CCCCC4)N=C3C)C2=O)c(NC(=O)C2CCCC2)c1.CCN(CCCC1CCCC1)c1ccc(C2=C(O)C(=C3C(=O)N(C(C)(C)C)N=C3C)C2=O)c(NC(=O)C(C)(C)CC)c1.CCOC(=O)c1c(C)[nH]c(C2=C(O)C(=C3C(=O)N(C(C)(C)C)N=C3C)C2=O)c1C.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].
What is the InChIKey of 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+))?
The InChIKey is HGYRTQSFZDNOJB-QQWLKCQGSA-N. The full InChI is InChI=1S/C42H64N4O4.C37H50N4O4.C34H48N4O4.C29H38N4O4.C21H25N3O5.5C5H10.10CH3.5Fe/c1-8-42(6,7)40(50)43-33-27-31(45(25-15-13-21-29-17-9-10-18-29)26-16-14-22-30-19-11-12-20-30)23-24-32(33)35-37(47)36(38(35)48)34-28(2)44-46(39(34)49)41(3,4)5;1-4-40(5-2)27-20-21-28(29(22-27)38-36(44)26-18-12-13-19-26)31-34(42)32(35(31)43)30-23(3)39-41(37(30)45)33(24-14-8-6-9-15-24)25-16-10-7-11-17-25;1-9-34(7,8)32(42)35-25-20-23(37(10-2)19-13-16-22-14-11-12-15-22)17-18-24(25)27-29(39)28(30(27)40)26-21(3)36-38(31(26)41)33(4,5)6;1-7-20-23(28(37)33(31-20)29(4,5)6)24-25(34)22(26(24)35)19-15-14-18(32(8-2)9-3)16-21(19)30-27(36)17-12-10-11-13-17;1-8-29-20(28)12-9(2)16(22-10(12)3)15-17(25)14(18(15)26)13-11(4)23-24(19(13)27)21(5,6)7;5*1-2-4-5-3-1;;;;;;;;;;;;;;;/h27,29-30,44,47H,8-26H2,1-7H3;20-22,24-26,33,42H,4-19H2,1-3H3,(H,38,44);17-18,20,22,39H,9-16,19H2,1-8H3,(H,35,42);14-17,34H,7-13H2,1-6H3,(H,30,36);22,25H,8H2,1-7H3;5*1-5H2;10*1H3;;;;;/q;;;;;;;;;;10*-1;5*+2/b35-32?,43-33+;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of 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+))?
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+)) has a molecular weight of 3566.95 g/mol, XLogP of 46.51, 43 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 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+)) is sourced from PubChem (CID 162284400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).