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

C70H64Br2N6O4+2 — CID 76584461

About 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

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 (PubChem CID 76584461) has the molecular formula C70H64Br2N6O4+2 and a molecular weight of 1213.13 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 76584461
• Molecular Formula: C70H64Br2N6O4+2
• Molecular Weight: 1213.13 g/mol
• Exact Mass: 1210.33
• IUPAC Name: 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
• SMILES: CN1C(=CC=CC2=[N+](Cc3ccc(CN4C(=CC=CC5=[N+](C)c6ccc7ccccc7c6C5(C)C)C(C)(C)c5cc([N+](=O)[O-])c(Br)cc54)cc3)c3cc(Br)c([N+](=O)[O-])cc3C2(C)C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
• InChI: InChI=1S/C70H64Br2N6O4/c1-67(2)51-37-59(77(79)80)53(71)39-57(51)75(62(67)26-17-25-61-69(5,6)65-49-23-15-13-21-47(49)33-35-55(65)73(61)8)42-45-29-31-46(32-30-45)43-76-58-40-54(72)60(78(81)82)38-52(58)68(3,4)63(76)27-18-28-64-70(7,41-44-19-11-10-12-20-44)66-50-24-16-14-22-48(50)34-36-56(66)74(64)9/h10-40H,41-43H2,1-9H3/q+2
• InChIKey: ZRQUAFJJFKQZLN-UHFFFAOYSA-N
• XLogP: 17.45
• TPSA: 98.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1213.13
LogP ≤ 5	17.45
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1C(=CC=CC2=[N+](Cc3ccc(CN4C(=CC=CC5=[N+](C)c6ccc7ccccc7c6C5(C)C)C(C)(C)c5cc([N+](=O)[O-])c(Br)cc54)cc3)c3cc(Br)c([N+](=O)[O-])cc3C2(C)C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.

What is the InChIKey of 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?

The InChIKey is ZRQUAFJJFKQZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H64Br2N6O4/c1-67(2)51-37-59(77(79)80)53(71)39-57(51)75(62(67)26-17-25-61-69(5,6)65-49-23-15-13-21-47(49)33-35-55(65)73(61)8)42-45-29-31-46(32-30-45)43-76-58-40-54(72)60(78(81)82)38-52(58)68(3,4)63(76)27-18-28-64-70(7,41-44-19-11-10-12-20-44)66-50-24-16-14-22-48(50)34-36-56(66)74(64)9/h10-40H,41-43H2,1-9H3/q+2.

What are the key properties of 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?

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 has a molecular weight of 1213.13 g/mol, XLogP of 17.45, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 76584461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).