2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium;N-[(5E)-2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;trifluoroborane;fluoride;perchlorate

C81H82BCl2F4N5O4S2 — CID 157278172

IUPAC2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium;N-[(5E)-2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;trifluoroborane;fluoride;perchlorate
SMILESCCN1C(=C/C=C2\CCC(C=Cc3sc4ccccc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccccc21.CCN1c2ccc3ccccc3c2C(C)(C)C1CC=C1CCCC(C=CC2=[N+](CC)c3ccc4ccccc4c3C2(C)C)=C1Cl.FB(F)F.[F-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C42H46ClN2.C39H36N3S2.BF3.ClHO4.FH/c1-7-44-34-24-20-28-14-9-11-18-32(28)38(34)41(3,4)36(44)26-22-30-16-13-17-31(40(30)43)23-27-37-42(5,6)39-33-19-12-10-15-29(33)21-25-35(39)45(37)8-2;1-3-40-33-19-11-13-21-35(33)43-37(40)27-25-29-23-24-30(26-28-38-41(4-2)34-20-12-14-22-36(34)44-38)39(29)42(31-15-7-5-8-16-31)32-17-9-6-10-18-32;2-1(3)4;2-1(3,4)5;/h9-12,14-15,18-26,37H,7-8,13,16-17,27H2,1-6H3;5-22,25-28H,3-4,23-24H2,1-2H3;;(H,2,3,4,5);1H/q2*+1;;;/p-2
InChIKeyAZIQYRWIGDOOQH-UHFFFAOYSA-L
MW1411.42 g/mol
LogP14.76
Rot. Bonds14

About 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium;N-[(5E)-2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;trifluoroborane;fluoride;perchlorate

2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium;N-[(5E)-2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;trifluoroborane;fluoride;perchlorate (PubChem CID 157278172) has the molecular formula C81H82BCl2F4N5O4S2 and a molecular weight of 1411.42 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium;N-[(5E)-2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;trifluoroborane;fluoride;perchlorate.

Molecular Properties

Compound Name2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium;N-[(5E)-2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;trifluoroborane;fluoride;perchlorate
PubChem CID157278172
Molecular FormulaC81H82BCl2F4N5O4S2
Molecular Weight1411.42 g/mol
Exact Mass1409.52
IUPAC Name2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium;N-[(5E)-2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;trifluoroborane;fluoride;perchlorate
SMILESCCN1C(=C/C=C2\CCC(C=Cc3sc4ccccc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccccc21.CCN1c2ccc3ccccc3c2C(C)(C)C1CC=C1CCCC(C=CC2=[N+](CC)c3ccc4ccccc4c3C2(C)C)=C1Cl.FB(F)F.[F-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C42H46ClN2.C39H36N3S2.BF3.ClHO4.FH/c1-7-44-34-24-20-28-14-9-11-18-32(28)38(34)41(3,4)36(44)26-22-30-16-13-17-31(40(30)43)23-27-37-42(5,6)39-33-19-12-10-15-29(33)21-25-35(39)45(37)8-2;1-3-40-33-19-11-13-21-35(33)43-37(40)27-25-29-23-24-30(26-28-38-41(4-2)34-20-12-14-22-36(34)44-38)39(29)42(31-15-7-5-8-16-31)32-17-9-6-10-18-32;2-1(3)4;2-1(3,4)5;/h9-12,14-15,18-26,37H,7-8,13,16-17,27H2,1-6H3;5-22,25-28H,3-4,23-24H2,1-2H3;;(H,2,3,4,5);1H/q2*+1;;;/p-2
InChIKeyAZIQYRWIGDOOQH-UHFFFAOYSA-L
XLogP14.76
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001411.42
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium;N-[(5E)-2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;trifluoroborane;fluoride;perchlorate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium;N-[(5E)-2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;trifluoroborane;fluoride;perchlorate?
The IUPAC name of 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium;N-[(5E)-2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;trifluoroborane;fluoride;perchlorate (CID 157278172) is 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium;N-[(5E)-2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;trifluoroborane;fluoride;perchlorate.
What is the SMILES notation for 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium;N-[(5E)-2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;trifluoroborane;fluoride;perchlorate?
The canonical SMILES for 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium;N-[(5E)-2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;trifluoroborane;fluoride;perchlorate is CCN1C(=C/C=C2\CCC(C=Cc3sc4ccccc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccccc21.CCN1c2ccc3ccccc3c2C(C)(C)C1CC=C1CCCC(C=CC2=[N+](CC)c3ccc4ccccc4c3C2(C)C)=C1Cl.FB(F)F.[F-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium;N-[(5E)-2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;trifluoroborane;fluoride;perchlorate?
The InChIKey is AZIQYRWIGDOOQH-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H46ClN2.C39H36N3S2.BF3.ClHO4.FH/c1-7-44-34-24-20-28-14-9-11-18-32(28)38(34)41(3,4)36(44)26-22-30-16-13-17-31(40(30)43)23-27-37-42(5,6)39-33-19-12-10-15-29(33)21-25-35(39)45(37)8-2;1-3-40-33-19-11-13-21-35(33)43-37(40)27-25-29-23-24-30(26-28-38-41(4-2)34-20-12-14-22-36(34)44-38)39(29)42(31-15-7-5-8-16-31)32-17-9-6-10-18-32;2-1(3)4;2-1(3,4)5;/h9-12,14-15,18-26,37H,7-8,13,16-17,27H2,1-6H3;5-22,25-28H,3-4,23-24H2,1-2H3;;(H,2,3,4,5);1H/q2*+1;;;/p-2.
What are the key properties of 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium;N-[(5E)-2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;trifluoroborane;fluoride;perchlorate?
2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium;N-[(5E)-2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;trifluoroborane;fluoride;perchlorate has a molecular weight of 1411.42 g/mol, XLogP of 14.76, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium;N-[(5E)-2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;trifluoroborane;fluoride;perchlorate is sourced from PubChem (CID 157278172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).