(2E)-1-benzyl-5-[1-[(2E)-1-benzyl-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole

C72H70N6O4+2 — CID 59237591

About (2E)-1-benzyl-5-[1-[(2E)-1-benzyl-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole

(2E)-1-benzyl-5-[1-[(2E)-1-benzyl-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole (PubChem CID 59237591) has the molecular formula C72H70N6O4+2 and a molecular weight of 1083.39 g/mol. Its IUPAC name is (2E)-1-benzyl-5-[1-[(2E)-1-benzyl-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole.

Molecular Properties

• Compound Name: (2E)-1-benzyl-5-[1-[(2E)-1-benzyl-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
• PubChem CID: 59237591
• Molecular Formula: C72H70N6O4+2
• Molecular Weight: 1083.39 g/mol
• Exact Mass: 1082.54
• IUPAC Name: (2E)-1-benzyl-5-[1-[(2E)-1-benzyl-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
• SMILES: CC(c1cc2c(c3ccccc13)C(C)(Cc1ccccc1)/C(=C\C=C\C1=[N+](C)c3ccc([N+](=O)[O-])cc3C1(C)C)N2C)c1cc2c(c3ccccc13)C(C)(Cc1ccccc1)/C(=C\C=C\C1=[N+](C)c3ccc([N+](=O)[O-])cc3C1(C)C)N2C
• InChI: InChI=1S/C72H70N6O4/c1-46(55-42-61-67(53-30-20-18-28-51(53)55)71(6,44-47-24-14-12-15-25-47)65(75(61)10)34-22-32-63-69(2,3)57-40-49(77(79)80)36-38-59(57)73(63)8)56-43-62-68(54-31-21-19-29-52(54)56)72(7,45-48-26-16-13-17-27-48)66(76(62)11)35-23-33-64-70(4,5)58-41-50(78(81)82)37-39-60(58)74(64)9/h12-43,46H,44-45H2,1-11H3/q+2
• InChIKey: CGTCHBZLADQCJS-UHFFFAOYSA-N
• XLogP: 16.15
• 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	1083.39
LogP ≤ 5	16.15
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 (2E)-1-benzyl-5-[1-[(2E)-1-benzyl-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole?

The IUPAC name of (2E)-1-benzyl-5-[1-[(2E)-1-benzyl-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole (CID 59237591) is (2E)-1-benzyl-5-[1-[(2E)-1-benzyl-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole.

What is the SMILES notation for (2E)-1-benzyl-5-[1-[(2E)-1-benzyl-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole?

The canonical SMILES for (2E)-1-benzyl-5-[1-[(2E)-1-benzyl-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole is CC(c1cc2c(c3ccccc13)C(C)(Cc1ccccc1)/C(=C\C=C\C1=[N+](C)c3ccc([N+](=O)[O-])cc3C1(C)C)N2C)c1cc2c(c3ccccc13)C(C)(Cc1ccccc1)/C(=C\C=C\C1=[N+](C)c3ccc([N+](=O)[O-])cc3C1(C)C)N2C.

What is the InChIKey of (2E)-1-benzyl-5-[1-[(2E)-1-benzyl-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole?

The InChIKey is CGTCHBZLADQCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H70N6O4/c1-46(55-42-61-67(53-30-20-18-28-51(53)55)71(6,44-47-24-14-12-15-25-47)65(75(61)10)34-22-32-63-69(2,3)57-40-49(77(79)80)36-38-59(57)73(63)8)56-43-62-68(54-31-21-19-29-52(54)56)72(7,45-48-26-16-13-17-27-48)66(76(62)11)35-23-33-64-70(4,5)58-41-50(78(81)82)37-39-60(58)74(64)9/h12-43,46H,44-45H2,1-11H3/q+2.

What are the key properties of (2E)-1-benzyl-5-[1-[(2E)-1-benzyl-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole?

(2E)-1-benzyl-5-[1-[(2E)-1-benzyl-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole has a molecular weight of 1083.39 g/mol, XLogP of 16.15, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-benzyl-5-[1-[(2E)-1-benzyl-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole is sourced from PubChem (CID 59237591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).