1,1,3-trimethyl-2-[2-[2-[[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-[2-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole

C113H118N6+2 — CID 59088365

About 1,1,3-trimethyl-2-[2-[2-[[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-[2-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole

1,1,3-trimethyl-2-[2-[2-[[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-[2-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole (PubChem CID 59088365) has the molecular formula C113H118N6+2 and a molecular weight of 1560.23 g/mol. Its IUPAC name is 1,1,3-trimethyl-2-[2-[2-[[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-[2-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole.

Molecular Properties

• Compound Name: 1,1,3-trimethyl-2-[2-[2-[[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-[2-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole
• PubChem CID: 59088365
• Molecular Formula: C113H118N6+2
• Molecular Weight: 1560.23 g/mol
• Exact Mass: 1558.94
• IUPAC Name: 1,1,3-trimethyl-2-[2-[2-[[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-[2-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole
• SMILES: CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2C(C2=C(C=CC3=[N+](C)c4ccccc4C3(C)C)CCCC2=CC=C2N(C)c3ccc4ccccc4c3C2(C)C)C2=C(C=CC3N(C)c4ccc5ccccc5c4C3(C)C)CCCC2=CC=C2N(C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C113H118N6/c1-108(2)86-48-27-29-50-88(86)114(13)94(108)66-56-76-38-31-40-78(58-68-96-110(5,6)104-82-44-23-19-34-72(82)52-62-90(104)116(96)15)100(76)103(101-77(57-67-95-109(3,4)87-49-28-30-51-89(87)115(95)14)39-32-41-79(101)59-69-97-111(7,8)105-83-45-24-20-35-73(83)53-63-91(105)117(97)16)102-80(60-70-98-112(9,10)106-84-46-25-21-36-74(84)54-64-92(106)118(98)17)42-33-43-81(102)61-71-99-113(11,12)107-85-47-26-22-37-75(85)55-65-93(107)119(99)18/h19-30,34-37,44-71,98,103H,31-33,38-43H2,1-18H3/q+2
• InChIKey: ZBXKUPGHDQWVJX-UHFFFAOYSA-N
• XLogP: 27.25
• TPSA: 18.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1560.23
LogP ≤ 5	27.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-2-[2-[2-[[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-[2-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole?

The IUPAC name of 1,1,3-trimethyl-2-[2-[2-[[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-[2-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole (CID 59088365) is 1,1,3-trimethyl-2-[2-[2-[[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-[2-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole.

What is the SMILES notation for 1,1,3-trimethyl-2-[2-[2-[[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-[2-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole?

The canonical SMILES for 1,1,3-trimethyl-2-[2-[2-[[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-[2-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole is CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2C(C2=C(C=CC3=[N+](C)c4ccccc4C3(C)C)CCCC2=CC=C2N(C)c3ccc4ccccc4c3C2(C)C)C2=C(C=CC3N(C)c4ccc5ccccc5c4C3(C)C)CCCC2=CC=C2N(C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 1,1,3-trimethyl-2-[2-[2-[[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-[2-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole?

The InChIKey is ZBXKUPGHDQWVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H118N6/c1-108(2)86-48-27-29-50-88(86)114(13)94(108)66-56-76-38-31-40-78(58-68-96-110(5,6)104-82-44-23-19-34-72(82)52-62-90(104)116(96)15)100(76)103(101-77(57-67-95-109(3,4)87-49-28-30-51-89(87)115(95)14)39-32-41-79(101)59-69-97-111(7,8)105-83-45-24-20-35-73(83)53-63-91(105)117(97)16)102-80(60-70-98-112(9,10)106-84-46-25-21-36-74(84)54-64-92(106)118(98)17)42-33-43-81(102)61-71-99-113(11,12)107-85-47-26-22-37-75(85)55-65-93(107)119(99)18/h19-30,34-37,44-71,98,103H,31-33,38-43H2,1-18H3/q+2.

What are the key properties of 1,1,3-trimethyl-2-[2-[2-[[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-[2-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole?

1,1,3-trimethyl-2-[2-[2-[[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-[2-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole has a molecular weight of 1560.23 g/mol, XLogP of 27.25, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3-trimethyl-2-[2-[2-[[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-[2-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole is sourced from PubChem (CID 59088365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).