(2E)-5-[1-[(2E)-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole

C74H76N4+2 — CID 59237579

About (2E)-5-[1-[(2E)-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole

(2E)-5-[1-[(2E)-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole (PubChem CID 59237579) has the molecular formula C74H76N4+2 and a molecular weight of 1021.45 g/mol. Its IUPAC name is (2E)-5-[1-[(2E)-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole.

Molecular Properties

• Compound Name: (2E)-5-[1-[(2E)-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
• PubChem CID: 59237579
• Molecular Formula: C74H76N4+2
• Molecular Weight: 1021.45 g/mol
• Exact Mass: 1020.61
• IUPAC Name: (2E)-5-[1-[(2E)-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
• SMILES: C=C(C)CC1(C)/C(=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)N(C)c2cc(C(C)c3cc4c(c5ccccc35)C(C)(CC(=C)C)/C(=C\C=C\C3=[N+](C)c5ccc6ccccc6c5C3(C)C)N4C)c3ccccc3c21
• InChI: InChI=1S/C74H76N4/c1-46(2)44-73(10)65(36-24-34-63-71(6,7)67-51-28-18-16-26-49(51)38-40-59(67)75(63)12)77(14)61-42-57(53-30-20-22-32-55(53)69(61)73)48(5)58-43-62-70(56-33-23-21-31-54(56)58)74(11,45-47(3)4)66(78(62)15)37-25-35-64-72(8,9)68-52-29-19-17-27-50(52)39-41-60(68)76(64)13/h16-43,48H,1,3,44-45H2,2,4-15H3/q+2
• InChIKey: OLFDONVQZVFDQZ-UHFFFAOYSA-N
• XLogP: 18.09
• TPSA: 12.50 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.45
LogP ≤ 5	18.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[1-[(2E)-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole?

The IUPAC name of (2E)-5-[1-[(2E)-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole (CID 59237579) is (2E)-5-[1-[(2E)-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole.

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

The canonical SMILES for (2E)-5-[1-[(2E)-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole is C=C(C)CC1(C)/C(=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)N(C)c2cc(C(C)c3cc4c(c5ccccc35)C(C)(CC(=C)C)/C(=C\C=C\C3=[N+](C)c5ccc6ccccc6c5C3(C)C)N4C)c3ccccc3c21.

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

The InChIKey is OLFDONVQZVFDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H76N4/c1-46(2)44-73(10)65(36-24-34-63-71(6,7)67-51-28-18-16-26-49(51)38-40-59(67)75(63)12)77(14)61-42-57(53-30-20-22-32-55(53)69(61)73)48(5)58-43-62-70(56-33-23-21-31-54(56)58)74(11,45-47(3)4)66(78(62)15)37-25-35-64-72(8,9)68-52-29-19-17-27-50(52)39-41-60(68)76(64)13/h16-43,48H,1,3,44-45H2,2,4-15H3/q+2.

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

(2E)-5-[1-[(2E)-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole has a molecular weight of 1021.45 g/mol, XLogP of 18.09, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-[1-[(2E)-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole is sourced from PubChem (CID 59237579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).