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

C67H68Br2Cl2N6O12S — CID 158944790

About 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

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 (PubChem CID 158944790) has the molecular formula C67H68Br2Cl2N6O12S and a molecular weight of 1412.09 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158944790
• Molecular Formula: C67H68Br2Cl2N6O12S
• Molecular Weight: 1412.09 g/mol
• Exact Mass: 1408.24
• IUPAC Name: 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
• SMILES: CN1/C(=C/C=C/C2=[N+](CCC(=S)CC[N+]3=C(/C=C/C=C4/N(C)c5cc(Br)c([N+](=O)[O-])cc5C45CCCCC5)C(C)(C)c4c3ccc3ccccc43)c3ccc4ccccc4c3C2(C)C)C2(CCCCC2)c2cc([N+](=O)[O-])c(Br)cc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C67H68Br2N6O4S.2ClHO4/c1-64(2)58(23-17-25-60-66(33-13-7-14-34-66)48-39-56(74(76)77)50(68)41-54(48)70(60)5)72(52-29-27-43-19-9-11-21-46(43)62(52)64)37-31-45(80)32-38-73-53-30-28-44-20-10-12-22-47(44)63(53)65(3,4)59(73)24-18-26-61-67(35-15-8-16-36-67)49-40-57(75(78)79)51(69)42-55(49)71(61)6;2*2-1(3,4)5/h9-12,17-30,39-42H,7-8,13-16,31-38H2,1-6H3;2*(H,2,3,4,5)/q+2;;/p-2
• InChIKey: JKRMJGXAVLGTGM-UHFFFAOYSA-L
• XLogP: 8.01
• TPSA: 283.26 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.09
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1/C(=C/C=C/C2=[N+](CCC(=S)CC[N+]3=C(/C=C/C=C4/N(C)c5cc(Br)c([N+](=O)[O-])cc5C45CCCCC5)C(C)(C)c4c3ccc3ccccc43)c3ccc4ccccc4c3C2(C)C)C2(CCCCC2)c2cc([N+](=O)[O-])c(Br)cc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 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?

The InChIKey is JKRMJGXAVLGTGM-UHFFFAOYSA-L. The full InChI is InChI=1S/C67H68Br2N6O4S.2ClHO4/c1-64(2)58(23-17-25-60-66(33-13-7-14-34-66)48-39-56(74(76)77)50(68)41-54(48)70(60)5)72(52-29-27-43-19-9-11-21-46(43)62(52)64)37-31-45(80)32-38-73-53-30-28-44-20-10-12-22-47(44)63(53)65(3,4)59(73)24-18-26-61-67(35-15-8-16-36-67)49-40-57(75(78)79)51(69)42-55(49)71(61)6;2*2-1(3,4)5/h9-12,17-30,39-42H,7-8,13-16,31-38H2,1-6H3;2*(H,2,3,4,5)/q+2;;/p-2.

What are the key properties of 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?

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 has a molecular weight of 1412.09 g/mol, XLogP of 8.01, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158944790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).