butyl(triphenyl)boranuide;bis((2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole);bis(N-[(5E)-2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline);(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;methane;iodide;perchlorate

C216H236BCl8IN12O4S4+2 — CID 157429936

About butyl(triphenyl)boranuide;bis((2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole);bis(N-[(5E)-2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline);(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;methane;iodide;perchlorate

butyl(triphenyl)boranuide;bis((2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole);bis(N-[(5E)-2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline);(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;methane;iodide;perchlorate (PubChem CID 157429936) has the molecular formula C216H236BCl8IN12O4S4+2 and a molecular weight of 3613.95 g/mol. Its IUPAC name is butyl(triphenyl)boranuide;bis((2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole);bis(N-[(5E)-2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline);(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;methane;iodide;perchlorate.

Molecular Properties

• Compound Name: butyl(triphenyl)boranuide;bis((2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole);bis(N-[(5E)-2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline);(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;methane;iodide;perchlorate
• PubChem CID: 157429936
• Molecular Formula: C216H236BCl8IN12O4S4+2
• Molecular Weight: 3613.95 g/mol
• Exact Mass: 3607.42
• IUPAC Name: butyl(triphenyl)boranuide;bis((2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole);bis(N-[(5E)-2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline);(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;methane;iodide;perchlorate
• SMILES: C.C.C.C.CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CCN1/C(=C\C=C2/CCC(/C=C/c3sc4ccc(Cl)cc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21.CCN1/C(=C\C=C2/CCC(/C=C/c3sc4ccc(Cl)cc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.[I-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C40H40ClN2.2C39H34Cl2N3S2.2C36H44ClN2.C22H24B.4CH4.ClHO4.HI/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;2*1-3-42-33-25-29(40)19-21-35(33)45-37(42)23-17-27-15-16-28(18-24-38-43(4-2)34-26-30(41)20-22-36(34)46-38)39(27)44(31-11-7-5-8-12-31)32-13-9-6-10-14-32;2*1-7-24-38-30-18-11-9-16-28(30)35(3,4)32(38)22-20-26-14-13-15-27(34(26)37)21-23-33-36(5,6)29-17-10-12-19-31(29)39(33)25-8-2;1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;;;;;2-1(3,4)5;/h7-10,12-13,16-25H,11,14-15H2,1-6H3;2*5-14,17-26H,3-4,15-16H2,1-2H3;2*9-12,16-23H,7-8,13-15,24-25H2,1-6H3;4-18H,2-3,19H2,1H3;4*1H4;(H,2,3,4,5);1H/q5*+1;-1;;;;;;/p-2
• InChIKey: FFTHKLNEXCGLRC-UHFFFAOYSA-L
• XLogP: 52.30
• TPSA: 131.71 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 246
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3613.95
LogP ≤ 5	52.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl(triphenyl)boranuide;bis((2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole);bis(N-[(5E)-2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline);(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;methane;iodide;perchlorate?

The IUPAC name of butyl(triphenyl)boranuide;bis((2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole);bis(N-[(5E)-2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline);(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;methane;iodide;perchlorate (CID 157429936) is butyl(triphenyl)boranuide;bis((2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole);bis(N-[(5E)-2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline);(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;methane;iodide;perchlorate.

What is the SMILES notation for butyl(triphenyl)boranuide;bis((2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole);bis(N-[(5E)-2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline);(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;methane;iodide;perchlorate?

The canonical SMILES for butyl(triphenyl)boranuide;bis((2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole);bis(N-[(5E)-2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline);(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;methane;iodide;perchlorate is C.C.C.C.CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CCN1/C(=C\C=C2/CCC(/C=C/c3sc4ccc(Cl)cc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21.CCN1/C(=C\C=C2/CCC(/C=C/c3sc4ccc(Cl)cc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.[I-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of butyl(triphenyl)boranuide;bis((2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole);bis(N-[(5E)-2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline);(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;methane;iodide;perchlorate?

The InChIKey is FFTHKLNEXCGLRC-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H40ClN2.2C39H34Cl2N3S2.2C36H44ClN2.C22H24B.4CH4.ClHO4.HI/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;2*1-3-42-33-25-29(40)19-21-35(33)45-37(42)23-17-27-15-16-28(18-24-38-43(4-2)34-26-30(41)20-22-36(34)46-38)39(27)44(31-11-7-5-8-12-31)32-13-9-6-10-14-32;2*1-7-24-38-30-18-11-9-16-28(30)35(3,4)32(38)22-20-26-14-13-15-27(34(26)37)21-23-33-36(5,6)29-17-10-12-19-31(29)39(33)25-8-2;1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;;;;;2-1(3,4)5;/h7-10,12-13,16-25H,11,14-15H2,1-6H3;2*5-14,17-26H,3-4,15-16H2,1-2H3;2*9-12,16-23H,7-8,13-15,24-25H2,1-6H3;4-18H,2-3,19H2,1H3;4*1H4;(H,2,3,4,5);1H/q5*+1;-1;;;;;;/p-2.

What are the key properties of butyl(triphenyl)boranuide;bis((2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole);bis(N-[(5E)-2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline);(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;methane;iodide;perchlorate?

butyl(triphenyl)boranuide;bis((2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole);bis(N-[(5E)-2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline);(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;methane;iodide;perchlorate has a molecular weight of 3613.95 g/mol, XLogP of 52.30, 39 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for butyl(triphenyl)boranuide;bis((2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole);bis(N-[(5E)-2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline);(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;methane;iodide;perchlorate is sourced from PubChem (CID 157429936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).