2-[1-[4-[1,1-dicyano-3-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-3-[4-(dimethylamino)phenyl]prop-1-en-2-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(dimethylamino)phenyl]ethylidene]propanedinitrile

C50H30N12S — CID 56849809

About 2-[1-[4-[1,1-dicyano-3-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-3-[4-(dimethylamino)phenyl]prop-1-en-2-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(dimethylamino)phenyl]ethylidene]propanedinitrile

2-[1-[4-[1,1-dicyano-3-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-3-[4-(dimethylamino)phenyl]prop-1-en-2-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(dimethylamino)phenyl]ethylidene]propanedinitrile (PubChem CID 56849809) has the molecular formula C50H30N12S and a molecular weight of 830.94 g/mol. Its IUPAC name is 2-[1-[4-[1,1-dicyano-3-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-3-[4-(dimethylamino)phenyl]prop-1-en-2-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(dimethylamino)phenyl]ethylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[1-[4-[1,1-dicyano-3-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-3-[4-(dimethylamino)phenyl]prop-1-en-2-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(dimethylamino)phenyl]ethylidene]propanedinitrile
• PubChem CID: 56849809
• Molecular Formula: C50H30N12S
• Molecular Weight: 830.94 g/mol
• Exact Mass: 830.24
• IUPAC Name: 2-[1-[4-[1,1-dicyano-3-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-3-[4-(dimethylamino)phenyl]prop-1-en-2-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(dimethylamino)phenyl]ethylidene]propanedinitrile
• SMILES: CN(C)c1ccc(C(C(=C(C#N)C#N)c2ccc(C(=C(C#N)C#N)C(c3ccc(N(C)C)cc3)=c3ccc(=C(C#N)C#N)cc3)c3nsnc23)=c2ccc(=C(C#N)C#N)cc2)cc1
• InChI: InChI=1S/C50H30N12S/c1-61(2)41-17-13-35(14-18-41)45(33-9-5-31(6-10-33)37(23-51)24-52)47(39(27-55)28-56)43-21-22-44(50-49(43)59-63-60-50)48(40(29-57)30-58)46(36-15-19-42(20-16-36)62(3)4)34-11-7-32(8-12-34)38(25-53)26-54/h5-22H,1-4H3
• InChIKey: YGGWBBRTBMXRDV-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 222.58 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.94
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[1,1-dicyano-3-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-3-[4-(dimethylamino)phenyl]prop-1-en-2-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(dimethylamino)phenyl]ethylidene]propanedinitrile?

The IUPAC name of 2-[1-[4-[1,1-dicyano-3-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-3-[4-(dimethylamino)phenyl]prop-1-en-2-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(dimethylamino)phenyl]ethylidene]propanedinitrile (CID 56849809) is 2-[1-[4-[1,1-dicyano-3-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-3-[4-(dimethylamino)phenyl]prop-1-en-2-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(dimethylamino)phenyl]ethylidene]propanedinitrile.

What is the SMILES notation for 2-[1-[4-[1,1-dicyano-3-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-3-[4-(dimethylamino)phenyl]prop-1-en-2-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(dimethylamino)phenyl]ethylidene]propanedinitrile?

The canonical SMILES for 2-[1-[4-[1,1-dicyano-3-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-3-[4-(dimethylamino)phenyl]prop-1-en-2-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(dimethylamino)phenyl]ethylidene]propanedinitrile is CN(C)c1ccc(C(C(=C(C#N)C#N)c2ccc(C(=C(C#N)C#N)C(c3ccc(N(C)C)cc3)=c3ccc(=C(C#N)C#N)cc3)c3nsnc23)=c2ccc(=C(C#N)C#N)cc2)cc1.

What is the InChIKey of 2-[1-[4-[1,1-dicyano-3-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-3-[4-(dimethylamino)phenyl]prop-1-en-2-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(dimethylamino)phenyl]ethylidene]propanedinitrile?

The InChIKey is YGGWBBRTBMXRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N12S/c1-61(2)41-17-13-35(14-18-41)45(33-9-5-31(6-10-33)37(23-51)24-52)47(39(27-55)28-56)43-21-22-44(50-49(43)59-63-60-50)48(40(29-57)30-58)46(36-15-19-42(20-16-36)62(3)4)34-11-7-32(8-12-34)38(25-53)26-54/h5-22H,1-4H3.

What are the key properties of 2-[1-[4-[1,1-dicyano-3-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-3-[4-(dimethylamino)phenyl]prop-1-en-2-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(dimethylamino)phenyl]ethylidene]propanedinitrile?

2-[1-[4-[1,1-dicyano-3-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-3-[4-(dimethylamino)phenyl]prop-1-en-2-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(dimethylamino)phenyl]ethylidene]propanedinitrile has a molecular weight of 830.94 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[1,1-dicyano-3-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-3-[4-(dimethylamino)phenyl]prop-1-en-2-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(dimethylamino)phenyl]ethylidene]propanedinitrile is sourced from PubChem (CID 56849809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).