(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;pentakis(tritide)

C185H185Cl2N9O4S6Se2 — CID 159130915

IUPAC(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;pentakis(tritide)
SMILESC(=Cc1sc2ccccc2[n+]1CCCOc1ccccc1)C=C1Sc2ccccc2N1CCCOc1ccccc1.C1=C(c2ccccc2)OC2=C(/C=C/C=C/C=C3\CCCc4c(-c5ccccc5)cc(-c5ccccc5)[o+]c43)CCCC2=C1c1ccccc1.CCCCN1/C(=C/C2=C/C(=C/C=C/C3=C/C(=C/c4sc5ccccc5[n+]4CCCC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=C2CCC(C=Cc3sc4ccc(Cl)cc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21.CCN1C(=CC=Cc2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21.[3H-].[3H-].[3H-].[3H-].[3H-]
InChIInChI=1S/C47H39O2.C43H53N2S2.C39H34Cl2N3S2.C35H33N2O2S2.C21H21N2Se2.5H/c1-6-18-34(19-7-1)42-32-44(36-22-10-3-11-23-36)48-46-38(28-16-30-40(42)46)26-14-5-15-27-39-29-17-31-41-43(35-20-8-2-9-21-35)33-45(49-47(39)41)37-24-12-4-13-25-37;1-7-9-22-44-36-18-11-13-20-38(36)46-40(44)26-34-24-32(28-42(3,4)30-34)16-15-17-33-25-35(31-43(5,6)29-33)27-41-45(23-10-8-2)37-19-12-14-21-39(37)47-41;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;1-3-14-28(15-4-1)38-26-12-24-36-30-18-7-9-20-32(30)40-34(36)22-11-23-35-37(31-19-8-10-21-33(31)41-35)25-13-27-39-29-16-5-2-6-17-29;1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;;;;;/h1-15,18-27,32-33H,16-17,28-31H2;11-21,24-27H,7-10,22-23,28-31H2,1-6H3;5-14,17-26H,3-4,15-16H2,1-2H3;1-11,14-23H,12-13,24-27H2;5-15H,3-4H2,1-2H3;;;;;/q5*+1;5*-1/i;;;;;5*1+2
InChIKeyKGWNKXDRMDNEPH-HYOHSQRZSA-N
MW3029.84 g/mol
LogP49.19
Rot. Bonds41

About (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;pentakis(tritide)

(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;pentakis(tritide) (PubChem CID 159130915) has the molecular formula C185H185Cl2N9O4S6Se2 and a molecular weight of 3029.84 g/mol. Its IUPAC name is (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;pentakis(tritide).

Molecular Properties

Compound Name(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;pentakis(tritide)
PubChem CID159130915
Molecular FormulaC185H185Cl2N9O4S6Se2
Molecular Weight3029.84 g/mol
Exact Mass3028.10
IUPAC Name(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;pentakis(tritide)
SMILESC(=Cc1sc2ccccc2[n+]1CCCOc1ccccc1)C=C1Sc2ccccc2N1CCCOc1ccccc1.C1=C(c2ccccc2)OC2=C(/C=C/C=C/C=C3\CCCc4c(-c5ccccc5)cc(-c5ccccc5)[o+]c43)CCCC2=C1c1ccccc1.CCCCN1/C(=C/C2=C/C(=C/C=C/C3=C/C(=C/c4sc5ccccc5[n+]4CCCC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=C2CCC(C=Cc3sc4ccc(Cl)cc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21.CCN1C(=CC=Cc2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21.[3H-].[3H-].[3H-].[3H-].[3H-]
InChIInChI=1S/C47H39O2.C43H53N2S2.C39H34Cl2N3S2.C35H33N2O2S2.C21H21N2Se2.5H/c1-6-18-34(19-7-1)42-32-44(36-22-10-3-11-23-36)48-46-38(28-16-30-40(42)46)26-14-5-15-27-39-29-17-31-41-43(35-20-8-2-9-21-35)33-45(49-47(39)41)37-24-12-4-13-25-37;1-7-9-22-44-36-18-11-13-20-38(36)46-40(44)26-34-24-32(28-42(3,4)30-34)16-15-17-33-25-35(31-43(5,6)29-33)27-41-45(23-10-8-2)37-19-12-14-21-39(37)47-41;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;1-3-14-28(15-4-1)38-26-12-24-36-30-18-7-9-20-32(30)40-34(36)22-11-23-35-37(31-19-8-10-21-33(31)41-35)25-13-27-39-29-16-5-2-6-17-29;1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;;;;;/h1-15,18-27,32-33H,16-17,28-31H2;11-21,24-27H,7-10,22-23,28-31H2,1-6H3;5-14,17-26H,3-4,15-16H2,1-2H3;1-11,14-23H,12-13,24-27H2;5-15H,3-4H2,1-2H3;;;;;/q5*+1;5*-1/i;;;;;5*1+2
InChIKeyKGWNKXDRMDNEPH-HYOHSQRZSA-N
XLogP49.19
TPSA70.71 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds41
Heavy Atoms208
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003029.84
LogP ≤ 549.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;pentakis(tritide) with MolForge

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

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;pentakis(tritide)?
The IUPAC name of (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;pentakis(tritide) (CID 159130915) is (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;pentakis(tritide).
What is the SMILES notation for (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;pentakis(tritide)?
The canonical SMILES for (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;pentakis(tritide) is C(=Cc1sc2ccccc2[n+]1CCCOc1ccccc1)C=C1Sc2ccccc2N1CCCOc1ccccc1.C1=C(c2ccccc2)OC2=C(/C=C/C=C/C=C3\CCCc4c(-c5ccccc5)cc(-c5ccccc5)[o+]c43)CCCC2=C1c1ccccc1.CCCCN1/C(=C/C2=C/C(=C/C=C/C3=C/C(=C/c4sc5ccccc5[n+]4CCCC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=C2CCC(C=Cc3sc4ccc(Cl)cc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21.CCN1C(=CC=Cc2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21.[3H-].[3H-].[3H-].[3H-].[3H-].
What is the InChIKey of (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;pentakis(tritide)?
The InChIKey is KGWNKXDRMDNEPH-HYOHSQRZSA-N. The full InChI is InChI=1S/C47H39O2.C43H53N2S2.C39H34Cl2N3S2.C35H33N2O2S2.C21H21N2Se2.5H/c1-6-18-34(19-7-1)42-32-44(36-22-10-3-11-23-36)48-46-38(28-16-30-40(42)46)26-14-5-15-27-39-29-17-31-41-43(35-20-8-2-9-21-35)33-45(49-47(39)41)37-24-12-4-13-25-37;1-7-9-22-44-36-18-11-13-20-38(36)46-40(44)26-34-24-32(28-42(3,4)30-34)16-15-17-33-25-35(31-43(5,6)29-33)27-41-45(23-10-8-2)37-19-12-14-21-39(37)47-41;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;1-3-14-28(15-4-1)38-26-12-24-36-30-18-7-9-20-32(30)40-34(36)22-11-23-35-37(31-19-8-10-21-33(31)41-35)25-13-27-39-29-16-5-2-6-17-29;1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;;;;;/h1-15,18-27,32-33H,16-17,28-31H2;11-21,24-27H,7-10,22-23,28-31H2,1-6H3;5-14,17-26H,3-4,15-16H2,1-2H3;1-11,14-23H,12-13,24-27H2;5-15H,3-4H2,1-2H3;;;;;/q5*+1;5*-1/i;;;;;5*1+2.
What are the key properties of (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;pentakis(tritide)?
(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;pentakis(tritide) has a molecular weight of 3029.84 g/mol, XLogP of 49.19, 41 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;pentakis(tritide) is sourced from PubChem (CID 159130915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).