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

C73H68Br2N8O8+2 — CID 76584414

About 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

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 (PubChem CID 76584414) has the molecular formula C73H68Br2N8O8+2 and a molecular weight of 1345.20 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 76584414
• Molecular Formula: C73H68Br2N8O8+2
• Molecular Weight: 1345.20 g/mol
• Exact Mass: 1342.35
• IUPAC Name: 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
• SMILES: CN1C(=CC=CC2=[N+](CC(C)(C)C[N+]3=C(C=CC=C4N(C)c5c([N+](=O)[O-])cc(Br)cc5C4(C)Cc4ccc([N+](=O)[O-])cc4)C(C)(C)c4c3ccc3ccccc43)c3ccc4ccccc4c3C2(C)C)C(C)(Cc2ccc([N+](=O)[O-])cc2)c2cc(Br)cc([N+](=O)[O-])c21
• InChI: InChI=1S/C73H68Br2N8O8/c1-69(2,43-78-57-35-29-47-17-11-13-19-53(47)65(57)70(3,4)61(78)21-15-23-63-72(7,41-45-25-31-51(32-26-45)80(84)85)55-37-49(74)39-59(82(88)89)67(55)76(63)9)44-79-58-36-30-48-18-12-14-20-54(48)66(58)71(5,6)62(79)22-16-24-64-73(8,42-46-27-33-52(34-28-46)81(86)87)56-38-50(75)40-60(83(90)91)68(56)77(64)10/h11-40H,41-44H2,1-10H3/q+2
• InChIKey: BGPINWIURHPSHB-UHFFFAOYSA-N
• XLogP: 17.81
• TPSA: 185.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1345.20
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1C(=CC=CC2=[N+](CC(C)(C)C[N+]3=C(C=CC=C4N(C)c5c([N+](=O)[O-])cc(Br)cc5C4(C)Cc4ccc([N+](=O)[O-])cc4)C(C)(C)c4c3ccc3ccccc43)c3ccc4ccccc4c3C2(C)C)C(C)(Cc2ccc([N+](=O)[O-])cc2)c2cc(Br)cc([N+](=O)[O-])c21.

What is the InChIKey of 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?

The InChIKey is BGPINWIURHPSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H68Br2N8O8/c1-69(2,43-78-57-35-29-47-17-11-13-19-53(47)65(57)70(3,4)61(78)21-15-23-63-72(7,41-45-25-31-51(32-26-45)80(84)85)55-37-49(74)39-59(82(88)89)67(55)76(63)9)44-79-58-36-30-48-18-12-14-20-54(48)66(58)71(5,6)62(79)22-16-24-64-73(8,42-46-27-33-52(34-28-46)81(86)87)56-38-50(75)40-60(83(90)91)68(56)77(64)10/h11-40H,41-44H2,1-10H3/q+2.

What are the key properties of 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?

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 has a molecular weight of 1345.20 g/mol, XLogP of 17.81, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 76584414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).