2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;dimethyl-[4-[(2E)-1,5,5-tris[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;4-methylbenzenesulfonate;trifluoroborane;fluoride

C84H90BClF4N6O3S — CID 157076063

About 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;dimethyl-[4-[(2E)-1,5,5-tris[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;4-methylbenzenesulfonate;trifluoroborane;fluoride

2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;dimethyl-[4-[(2E)-1,5,5-tris[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;4-methylbenzenesulfonate;trifluoroborane;fluoride (PubChem CID 157076063) has the molecular formula C84H90BClF4N6O3S and a molecular weight of 1386.01 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;dimethyl-[4-[(2E)-1,5,5-tris[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;4-methylbenzenesulfonate;trifluoroborane;fluoride.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;dimethyl-[4-[(2E)-1,5,5-tris[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;4-methylbenzenesulfonate;trifluoroborane;fluoride
• PubChem CID: 157076063
• Molecular Formula: C84H90BClF4N6O3S
• Molecular Weight: 1386.01 g/mol
• Exact Mass: 1384.65
• IUPAC Name: 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;dimethyl-[4-[(2E)-1,5,5-tris[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;4-methylbenzenesulfonate;trifluoroborane;fluoride
• SMILES: CN(C)c1ccc(C(=C/C=C/C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.FB(F)F.[F-]
• InChI: InChI=1S/C40H40ClN2.C37H43N4.C7H8O3S.BF3.FH/c1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;1-38(2)32-20-12-28(13-21-32)36(29-14-22-33(23-15-29)39(3)4)10-9-11-37(30-16-24-34(25-17-30)40(5)6)31-18-26-35(27-19-31)41(7)8;1-6-2-4-7(5-3-6)11(8,9)10;2-1(3)4;/h7-10,12-13,16-25H,11,14-15H2,1-6H3;9-27H,1-8H3;2-5H,1H3,(H,8,9,10);;1H/q2*+1;;;/p-2
• InChIKey: FSVOSLXFJWFUAR-UHFFFAOYSA-L
• XLogP: 16.42
• TPSA: 76.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1386.01
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;dimethyl-[4-[(2E)-1,5,5-tris[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;4-methylbenzenesulfonate;trifluoroborane;fluoride?

The IUPAC name of 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;dimethyl-[4-[(2E)-1,5,5-tris[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;4-methylbenzenesulfonate;trifluoroborane;fluoride (CID 157076063) is 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;dimethyl-[4-[(2E)-1,5,5-tris[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;4-methylbenzenesulfonate;trifluoroborane;fluoride.

What is the SMILES notation for 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;dimethyl-[4-[(2E)-1,5,5-tris[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;4-methylbenzenesulfonate;trifluoroborane;fluoride?

The canonical SMILES for 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;dimethyl-[4-[(2E)-1,5,5-tris[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;4-methylbenzenesulfonate;trifluoroborane;fluoride is CN(C)c1ccc(C(=C/C=C/C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.FB(F)F.[F-].

What is the InChIKey of 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;dimethyl-[4-[(2E)-1,5,5-tris[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;4-methylbenzenesulfonate;trifluoroborane;fluoride?

The InChIKey is FSVOSLXFJWFUAR-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H40ClN2.C37H43N4.C7H8O3S.BF3.FH/c1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;1-38(2)32-20-12-28(13-21-32)36(29-14-22-33(23-15-29)39(3)4)10-9-11-37(30-16-24-34(25-17-30)40(5)6)31-18-26-35(27-19-31)41(7)8;1-6-2-4-7(5-3-6)11(8,9)10;2-1(3)4;/h7-10,12-13,16-25H,11,14-15H2,1-6H3;9-27H,1-8H3;2-5H,1H3,(H,8,9,10);;1H/q2*+1;;;/p-2.

What are the key properties of 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;dimethyl-[4-[(2E)-1,5,5-tris[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;4-methylbenzenesulfonate;trifluoroborane;fluoride?

2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;dimethyl-[4-[(2E)-1,5,5-tris[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;4-methylbenzenesulfonate;trifluoroborane;fluoride has a molecular weight of 1386.01 g/mol, XLogP of 16.42, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;dimethyl-[4-[(2E)-1,5,5-tris[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium;4-methylbenzenesulfonate;trifluoroborane;fluoride is sourced from PubChem (CID 157076063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).