(2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate

C62H66Cl2N6O12 — CID 159233020

IUPAC(2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate
SMILESCN1/C(=C/C=C/C2=[N+](Cc3ccc(C[N+]4=C(/C=C/C=C5/N(C)c6ccccc6C56CCCCC6)C(C)(C)c5cc([N+](=O)[O-])ccc54)cc3)c3ccc([N+](=O)[O-])cc3C2(C)C)C2(CCCCC2)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C62H66N6O4.2ClHO4/c1-59(2)49-39-45(67(69)70)31-33-53(49)65(55(59)23-17-25-57-61(35-13-7-14-36-61)47-19-9-11-21-51(47)63(57)5)41-43-27-29-44(30-28-43)42-66-54-34-32-46(68(71)72)40-50(54)60(3,4)56(66)24-18-26-58-62(37-15-8-16-38-62)48-20-10-12-22-52(48)64(58)6;2*2-1(3,4)5/h9-12,17-34,39-40H,7-8,13-16,35-38,41-42H2,1-6H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyKTDFCKANUBCQPP-UHFFFAOYSA-L
MW1158.15 g/mol
LogP4.73
Rot. Bonds10

About (2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate

(2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate (PubChem CID 159233020) has the molecular formula C62H66Cl2N6O12 and a molecular weight of 1158.15 g/mol. Its IUPAC name is (2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate.

Molecular Properties

Compound Name(2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate
PubChem CID159233020
Molecular FormulaC62H66Cl2N6O12
Molecular Weight1158.15 g/mol
Exact Mass1156.41
IUPAC Name(2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate
SMILESCN1/C(=C/C=C/C2=[N+](Cc3ccc(C[N+]4=C(/C=C/C=C5/N(C)c6ccccc6C56CCCCC6)C(C)(C)c5cc([N+](=O)[O-])ccc54)cc3)c3ccc([N+](=O)[O-])cc3C2(C)C)C2(CCCCC2)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C62H66N6O4.2ClHO4/c1-59(2)49-39-45(67(69)70)31-33-53(49)65(55(59)23-17-25-57-61(35-13-7-14-36-61)47-19-9-11-21-51(47)63(57)5)41-43-27-29-44(30-28-43)42-66-54-34-32-46(68(71)72)40-50(54)60(3,4)56(66)24-18-26-58-62(37-15-8-16-38-62)48-20-10-12-22-52(48)64(58)6;2*2-1(3,4)5/h9-12,17-34,39-40H,7-8,13-16,35-38,41-42H2,1-6H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyKTDFCKANUBCQPP-UHFFFAOYSA-L
XLogP4.73
TPSA283.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.15
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate with MolForge

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Related Compounds

4',6'-dichloro-2'-[3-[3-[[4-[[2-[3-(4',6'-dichloro-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indole]
CID 76584470
2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium
CID 76584386
1,5-bis[2-[(E,3E)-3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]pentane-3-thione diperchlorate
CID 158944790
(2'E)-6'-bromo-2'-[(E)-3-[3-[5-[2-[(E,3E)-3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-2-methylhexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indole] diperchlorate
CID 160556907
6'-bromo-1'-methyl-5'-nitro-2'-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]spiro[cyclohexane-1,3'-indole]
CID 76584502
(2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole
CID 58160789
3-[[4-[[2-[3-[3,3-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium-3-yl]methyl]phenyl]methyl]-2-[3-[3-[(4-chloro-2-nitrophenyl)methyl]-3-[(4-chloro-3-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium
CID 76584515
3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole
CID 76785083
2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 73024965
(2E)-1-benzyl-5-[1-[(2E)-1-benzyl-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59237591
3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole
CID 76584483
(2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide
CID 24895926

Frequently Asked Questions

What is the IUPAC name of (2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate?
The IUPAC name of (2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate (CID 159233020) is (2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate.
What is the SMILES notation for (2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate?
The canonical SMILES for (2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate is CN1/C(=C/C=C/C2=[N+](Cc3ccc(C[N+]4=C(/C=C/C=C5/N(C)c6ccccc6C56CCCCC6)C(C)(C)c5cc([N+](=O)[O-])ccc54)cc3)c3ccc([N+](=O)[O-])cc3C2(C)C)C2(CCCCC2)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate?
The InChIKey is KTDFCKANUBCQPP-UHFFFAOYSA-L. The full InChI is InChI=1S/C62H66N6O4.2ClHO4/c1-59(2)49-39-45(67(69)70)31-33-53(49)65(55(59)23-17-25-57-61(35-13-7-14-36-61)47-19-9-11-21-51(47)63(57)5)41-43-27-29-44(30-28-43)42-66-54-34-32-46(68(71)72)40-50(54)60(3,4)56(66)24-18-26-58-62(37-15-8-16-38-62)48-20-10-12-22-52(48)64(58)6;2*2-1(3,4)5/h9-12,17-34,39-40H,7-8,13-16,35-38,41-42H2,1-6H3;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of (2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate?
(2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate has a molecular weight of 1158.15 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate is sourced from PubChem (CID 159233020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).