4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methyliminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)ethylidene]cyclopenten-1-yl]-N-phenylaniline;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate

C94H92Cl2N8O4S2 — CID 54252197

IUPAC4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methyliminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)ethylidene]cyclopenten-1-yl]-N-phenylaniline;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate
SMILESC=c1ccc(=C2C(=O)C(c3ccc(N(C)C)cc3O)=C2[O-])c(O)c1.CCN1c2cc(Cl)ccc2SC1CC=C1CCC(/C=C/c2sc3ccc(Cl)cc3[n+]2CC)=C1N(c1ccccc1)c1ccccc1.CN=C1C=CC(=C(/C=C/C=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C=C1
InChIInChI=1S/C39H36Cl2N3S2.C36H40N4.C19H17NO4/c1-3-42-33-25-29(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;1-37-31-19-11-27(12-20-31)35(28-13-21-32(22-14-28)38(2)3)9-8-10-36(29-15-23-33(24-16-29)39(4)5)30-17-25-34(26-18-30)40(6)7;1-10-4-6-12(14(21)8-10)16-18(23)17(19(16)24)13-7-5-11(20(2)3)9-15(13)22/h5-14,17-23,25-26,38H,3-4,15-16,24H2,1-2H3;8-26H,1-7H3;4-9,21-23H,1H2,2-3H3/q+1;;/p-1/b;9-8+,35-27-,37-31+;
InChIKeyONAYKITWDWAERC-NHOOWDOESA-M
MW1532.86 g/mol
LogP19.29
Rot. Bonds19

About 4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methyliminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)ethylidene]cyclopenten-1-yl]-N-phenylaniline;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate

4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methyliminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)ethylidene]cyclopenten-1-yl]-N-phenylaniline;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate (PubChem CID 54252197) has the molecular formula C94H92Cl2N8O4S2 and a molecular weight of 1532.86 g/mol. Its IUPAC name is 4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methyliminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)ethylidene]cyclopenten-1-yl]-N-phenylaniline;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methyliminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)ethylidene]cyclopenten-1-yl]-N-phenylaniline;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate
PubChem CID54252197
Molecular FormulaC94H92Cl2N8O4S2
Molecular Weight1532.86 g/mol
Exact Mass1530.61
IUPAC Name4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methyliminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)ethylidene]cyclopenten-1-yl]-N-phenylaniline;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate
SMILESC=c1ccc(=C2C(=O)C(c3ccc(N(C)C)cc3O)=C2[O-])c(O)c1.CCN1c2cc(Cl)ccc2SC1CC=C1CCC(/C=C/c2sc3ccc(Cl)cc3[n+]2CC)=C1N(c1ccccc1)c1ccccc1.CN=C1C=CC(=C(/C=C/C=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C=C1
InChIInChI=1S/C39H36Cl2N3S2.C36H40N4.C19H17NO4/c1-3-42-33-25-29(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;1-37-31-19-11-27(12-20-31)35(28-13-21-32(22-14-28)38(2)3)9-8-10-36(29-15-23-33(24-16-29)39(4)5)30-17-25-34(26-18-30)40(6)7;1-10-4-6-12(14(21)8-10)16-18(23)17(19(16)24)13-7-5-11(20(2)3)9-15(13)22/h5-14,17-23,25-26,38H,3-4,15-16,24H2,1-2H3;8-26H,1-7H3;4-9,21-23H,1H2,2-3H3/q+1;;/p-1/b;9-8+,35-27-,37-31+;
InChIKeyONAYKITWDWAERC-NHOOWDOESA-M
XLogP19.29
TPSA116.27 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.86
LogP ≤ 519.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methyliminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)ethylidene]cyclopenten-1-yl]-N-phenylaniline;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methylidenecyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[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;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate
CID 91340319
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-cyclohexa-1,5-dien-1-ylaniline
CID 89240568
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]-N,N-diethylcyclopenten-1-amine
CID 54122184
N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide
CID 5337526
N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 100953355
N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 89391791
(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate
CID 126476173
2-[2-[2-chloro-3-[2-(3-ethylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[f][1,3]benzothiazole
CID 54259226
4-[(2Z)-5-methoxycarbonyl-2-[(2E)-2-[3-[(E)-2-[5-methoxycarbonyl-3-(4-methylsulfonylazanidyl-4-oxobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butanoyl-methylsulfonylazanide
CID 135978861
3-[(2Z)-5-chloro-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59919347
3-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 59033153
hexa-1,3,5-triynyl 2-[(E)-2-[3-[(2Z)-2-[5-acetyl-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-3-(3-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-3-ium-5-carboxylate
CID 136659331

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methyliminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)ethylidene]cyclopenten-1-yl]-N-phenylaniline;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate?
The IUPAC name of 4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methyliminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)ethylidene]cyclopenten-1-yl]-N-phenylaniline;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate (CID 54252197) is 4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methyliminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)ethylidene]cyclopenten-1-yl]-N-phenylaniline;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate.
What is the SMILES notation for 4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methyliminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)ethylidene]cyclopenten-1-yl]-N-phenylaniline;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate?
The canonical SMILES for 4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methyliminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)ethylidene]cyclopenten-1-yl]-N-phenylaniline;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate is C=c1ccc(=C2C(=O)C(c3ccc(N(C)C)cc3O)=C2[O-])c(O)c1.CCN1c2cc(Cl)ccc2SC1CC=C1CCC(/C=C/c2sc3ccc(Cl)cc3[n+]2CC)=C1N(c1ccccc1)c1ccccc1.CN=C1C=CC(=C(/C=C/C=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C=C1.
What is the InChIKey of 4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methyliminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)ethylidene]cyclopenten-1-yl]-N-phenylaniline;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate?
The InChIKey is ONAYKITWDWAERC-NHOOWDOESA-M. The full InChI is InChI=1S/C39H36Cl2N3S2.C36H40N4.C19H17NO4/c1-3-42-33-25-29(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;1-37-31-19-11-27(12-20-31)35(28-13-21-32(22-14-28)38(2)3)9-8-10-36(29-15-23-33(24-16-29)39(4)5)30-17-25-34(26-18-30)40(6)7;1-10-4-6-12(14(21)8-10)16-18(23)17(19(16)24)13-7-5-11(20(2)3)9-15(13)22/h5-14,17-23,25-26,38H,3-4,15-16,24H2,1-2H3;8-26H,1-7H3;4-9,21-23H,1H2,2-3H3/q+1;;/p-1/b;9-8+,35-27-,37-31+;.
What are the key properties of 4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methyliminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)ethylidene]cyclopenten-1-yl]-N-phenylaniline;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate?
4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methyliminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)ethylidene]cyclopenten-1-yl]-N-phenylaniline;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate has a molecular weight of 1532.86 g/mol, XLogP of 19.29, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-5,5-bis[4-(dimethylamino)phenyl]-1-(4-methyliminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-dimethylaniline;N-[2-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)ethylidene]cyclopenten-1-yl]-N-phenylaniline;2-[4-(dimethylamino)-2-hydroxyphenyl]-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate is sourced from PubChem (CID 54252197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).