(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

C69H74Br2Cl2N6O12 — CID 160556907

IUPAC(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
SMILESCC(CCC(C)[N+]1=C(/C=C/C=C2/N(C)c3cc(Br)c([N+](=O)[O-])cc3C23CCCCC3)C(C)(C)c2c1ccc1ccccc21)C[N+]1=C(/C=C/C=C2/N(C)c3cc(Br)c([N+](=O)[O-])cc3C23CCCCC3)C(C)(C)c2c1ccc1ccccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C69H74Br2N6O4.2ClHO4/c1-44(43-74-54-33-31-46-21-11-13-23-48(46)64(54)66(3,4)60(74)25-19-27-62-68(35-15-9-16-36-68)50-39-58(76(78)79)52(70)41-56(50)72(62)7)29-30-45(2)75-55-34-32-47-22-12-14-24-49(47)65(55)67(5,6)61(75)26-20-28-63-69(37-17-10-18-38-69)51-40-59(77(80)81)53(71)42-57(51)73(63)8;2*2-1(3,4)5/h11-14,19-28,31-34,39-42,44-45H,9-10,15-18,29-30,35-38,43H2,1-8H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyQYUOIGZNFFZBHW-UHFFFAOYSA-L
MW1410.09 g/mol
LogP8.66
Rot. Bonds12

About (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

(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 (PubChem CID 160556907) has the molecular formula C69H74Br2Cl2N6O12 and a molecular weight of 1410.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160556907
Molecular FormulaC69H74Br2Cl2N6O12
Molecular Weight1410.09 g/mol
Exact Mass1406.31
IUPAC Name(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
SMILESCC(CCC(C)[N+]1=C(/C=C/C=C2/N(C)c3cc(Br)c([N+](=O)[O-])cc3C23CCCCC3)C(C)(C)c2c1ccc1ccccc21)C[N+]1=C(/C=C/C=C2/N(C)c3cc(Br)c([N+](=O)[O-])cc3C23CCCCC3)C(C)(C)c2c1ccc1ccccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C69H74Br2N6O4.2ClHO4/c1-44(43-74-54-33-31-46-21-11-13-23-48(46)64(54)66(3,4)60(74)25-19-27-62-68(35-15-9-16-36-68)50-39-58(76(78)79)52(70)41-56(50)72(62)7)29-30-45(2)75-55-34-32-47-22-12-14-24-49(47)65(55)67(5,6)61(75)26-20-28-63-69(37-17-10-18-38-69)51-40-59(77(80)81)53(71)42-57(51)73(63)8;2*2-1(3,4)5/h11-14,19-28,31-34,39-42,44-45H,9-10,15-18,29-30,35-38,43H2,1-8H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyQYUOIGZNFFZBHW-UHFFFAOYSA-L
XLogP8.66
TPSA283.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001410.09
LogP ≤ 58.66
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)-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 with MolForge

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Related Compounds

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
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
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'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
2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]
CID 76584430
1-benzyl-2-[3-[6-bromo-1-[[4-[[6-bromo-3,3-dimethyl-5-nitro-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 76584461
(2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane]
CID 58434261
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
2-[3-[5-bromo-1,3-dimethyl-7-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[3-[2-[3-[5-bromo-1,3-dimethyl-7-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-2,2-dimethylpropyl]-1,1-dimethylbenzo[e]indol-3-ium
CID 76584414
2-[(E,3E)-3-[3,3-dibenzyl-5-chloro-6-[1-[(2E)-3,3-dibenzyl-5-chloro-1-methyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-6-yl]ethyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 59237575
(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid
CID 177475428
3-methyl-2-[9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
CID 76785159

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(CCC(C)[N+]1=C(/C=C/C=C2/N(C)c3cc(Br)c([N+](=O)[O-])cc3C23CCCCC3)C(C)(C)c2c1ccc1ccccc21)C[N+]1=C(/C=C/C=C2/N(C)c3cc(Br)c([N+](=O)[O-])cc3C23CCCCC3)C(C)(C)c2c1ccc1ccccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (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?
The InChIKey is QYUOIGZNFFZBHW-UHFFFAOYSA-L. The full InChI is InChI=1S/C69H74Br2N6O4.2ClHO4/c1-44(43-74-54-33-31-46-21-11-13-23-48(46)64(54)66(3,4)60(74)25-19-27-62-68(35-15-9-16-36-68)50-39-58(76(78)79)52(70)41-56(50)72(62)7)29-30-45(2)75-55-34-32-47-22-12-14-24-49(47)65(55)67(5,6)61(75)26-20-28-63-69(37-17-10-18-38-69)51-40-59(77(80)81)53(71)42-57(51)73(63)8;2*2-1(3,4)5/h11-14,19-28,31-34,39-42,44-45H,9-10,15-18,29-30,35-38,43H2,1-8H3;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of (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?
(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 has a molecular weight of 1410.09 g/mol, XLogP of 8.66, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160556907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).