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]

C70H66Cl4N6O4+2 — CID 76584470

About 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]

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] (PubChem CID 76584470) has the molecular formula C70H66Cl4N6O4+2 and a molecular weight of 1197.15 g/mol. Its IUPAC name is 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].

Molecular Properties

• Compound Name: 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]
• PubChem CID: 76584470
• Molecular Formula: C70H66Cl4N6O4+2
• Molecular Weight: 1197.15 g/mol
• Exact Mass: 1194.39
• IUPAC Name: 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]
• SMILES: CN1C(=CC=CC2=[N+](Cc3ccc(C[N+]4=C(C=CC=C5N(C)c6cc(Cl)c([N+](=O)[O-])c(Cl)c6C56CCCCC6)C(C)(C)c5c4ccc4ccccc54)cc3)c3ccc4ccccc4c3C2(C)C)C2(CCCCC2)c2c1cc(Cl)c([N+](=O)[O-])c2Cl
• InChI: InChI=1S/C70H66Cl4N6O4/c1-67(2)55(23-17-25-57-69(35-13-7-14-36-69)61-53(75(57)5)39-49(71)65(63(61)73)79(81)82)77(51-33-31-45-19-9-11-21-47(45)59(51)67)41-43-27-29-44(30-28-43)42-78-52-34-32-46-20-10-12-22-48(46)60(52)68(3,4)56(78)24-18-26-58-70(37-15-8-16-38-70)62-54(76(58)6)40-50(72)66(64(62)74)80(83)84/h9-12,17-34,39-40H,7-8,13-16,35-38,41-42H2,1-6H3/q+2
• InChIKey: OBQGBUWKCICYDK-UHFFFAOYSA-N
• XLogP: 19.16
• TPSA: 98.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1197.15
LogP ≤ 5	19.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 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]?

The IUPAC name of 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) is 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].

What is the SMILES notation for 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]?

The canonical SMILES for 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] is CN1C(=CC=CC2=[N+](Cc3ccc(C[N+]4=C(C=CC=C5N(C)c6cc(Cl)c([N+](=O)[O-])c(Cl)c6C56CCCCC6)C(C)(C)c5c4ccc4ccccc54)cc3)c3ccc4ccccc4c3C2(C)C)C2(CCCCC2)c2c1cc(Cl)c([N+](=O)[O-])c2Cl.

What is the InChIKey of 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]?

The InChIKey is OBQGBUWKCICYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H66Cl4N6O4/c1-67(2)55(23-17-25-57-69(35-13-7-14-36-69)61-53(75(57)5)39-49(71)65(63(61)73)79(81)82)77(51-33-31-45-19-9-11-21-47(45)59(51)67)41-43-27-29-44(30-28-43)42-78-52-34-32-46-20-10-12-22-48(46)60(52)68(3,4)56(78)24-18-26-58-70(37-15-8-16-38-70)62-54(76(58)6)40-50(72)66(64(62)74)80(83)84/h9-12,17-34,39-40H,7-8,13-16,35-38,41-42H2,1-6H3/q+2.

What are the key properties of 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]?

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] has a molecular weight of 1197.15 g/mol, XLogP of 19.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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] is sourced from PubChem (CID 76584470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).