2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;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

C81H80BCl2F4N5O4S2 — CID 158674988

IUPAC2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;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.CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.FB(F)F.[F-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C42H44ClN2.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;/h9-12,14-15,18-27H,7-8,13,16-17H2,1-6H3;5-22,25-28H,3-4,23-24H2,1-2H3;;(H,2,3,4,5);1H/q2*+1;;;/p-2
InChIKeyIEKCIVQKDQZLLK-UHFFFAOYSA-L
MW1409.41 g/mol
LogP14.89
Rot. Bonds13

About 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;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-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;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 158674988) has the molecular formula C81H80BCl2F4N5O4S2 and a molecular weight of 1409.41 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;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-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;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 CID158674988
Molecular FormulaC81H80BCl2F4N5O4S2
Molecular Weight1409.41 g/mol
Exact Mass1407.51
IUPAC Name2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;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.CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.FB(F)F.[F-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C42H44ClN2.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;/h9-12,14-15,18-27H,7-8,13,16-17H2,1-6H3;5-22,25-28H,3-4,23-24H2,1-2H3;;(H,2,3,4,5);1H/q2*+1;;;/p-2
InChIKeyIEKCIVQKDQZLLK-UHFFFAOYSA-L
XLogP14.89
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001409.41
LogP ≤ 514.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;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-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;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 158674988) is 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;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-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;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-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;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.CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.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-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;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 IEKCIVQKDQZLLK-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H44ClN2.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;/h9-12,14-15,18-27H,7-8,13,16-17H2,1-6H3;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-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;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-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;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 1409.41 g/mol, XLogP of 14.89, 13 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-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;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 158674988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).