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

C94H89Cl2N7O4S2 — CID 91340319

About 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

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 (PubChem CID 91340319) has the molecular formula C94H89Cl2N7O4S2 and a molecular weight of 1515.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91340319
• Molecular Formula: C94H89Cl2N7O4S2
• Molecular Weight: 1515.83 g/mol
• Exact Mass: 1513.58
• IUPAC Name: 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
• SMILES: C=c1ccc(=C(/C=C/C=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.C=c1ccc(=C2C(=O)C(c3ccc(N(C)C)cc3O)=C2[O-])c(O)c1.CCN1/C(=C\C=C2CCC(/C=C/c3sc4ccc(Cl)cc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C39H34Cl2N3S2.C36H39N3.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;1-27-11-13-28(14-12-27)35(29-15-21-32(22-16-29)37(2)3)9-8-10-36(30-17-23-33(24-18-30)38(4)5)31-19-25-34(26-20-31)39(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/h5-14,17-26H,3-4,15-16H2,1-2H3;8-26H,1H2,2-7H3;4-9,21-23H,1H2,2-3H3/q+1;;/p-1/b;9-8+
• InChIKey: IIJASSNUWPMXHU-NWALZDBPSA-M
• XLogP: 18.08
• TPSA: 103.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.83
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', '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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=c1ccc(=C(/C=C/C=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.C=c1ccc(=C2C(=O)C(c3ccc(N(C)C)cc3O)=C2[O-])c(O)c1.CCN1/C(=C\C=C2CCC(/C=C/c3sc4ccc(Cl)cc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21.

What is the InChIKey of 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?

The InChIKey is IIJASSNUWPMXHU-NWALZDBPSA-M. The full InChI is InChI=1S/C39H34Cl2N3S2.C36H39N3.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;1-27-11-13-28(14-12-27)35(29-15-21-32(22-16-29)37(2)3)9-8-10-36(30-17-23-33(24-18-30)38(4)5)31-19-25-34(26-20-31)39(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/h5-14,17-26H,3-4,15-16H2,1-2H3;8-26H,1H2,2-7H3;4-9,21-23H,1H2,2-3H3/q+1;;/p-1/b;9-8+;.

What are the key properties of 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?

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 has a molecular weight of 1515.83 g/mol, XLogP of 18.08, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 91340319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).