2-[[4-[5-[20-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-13,13,26-tris(4-methylphenyl)-26-phenyl-6,19-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5(9),7,10,14,17(25),18(22),20,23-undecaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile

C79H44N8S6 — CID 134408315

About 2-[[4-[5-[20-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-13,13,26-tris(4-methylphenyl)-26-phenyl-6,19-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5(9),7,10,14,17(25),18(22),20,23-undecaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile

2-[[4-[5-[20-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-13,13,26-tris(4-methylphenyl)-26-phenyl-6,19-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5(9),7,10,14,17(25),18(22),20,23-undecaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile (PubChem CID 134408315) has the molecular formula C79H44N8S6 and a molecular weight of 1297.68 g/mol. Its IUPAC name is 2-[[4-[5-[20-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-13,13,26-tris(4-methylphenyl)-26-phenyl-6,19-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5(9),7,10,14,17(25),18(22),20,23-undecaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[4-[5-[20-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-13,13,26-tris(4-methylphenyl)-26-phenyl-6,19-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5(9),7,10,14,17(25),18(22),20,23-undecaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
• PubChem CID: 134408315
• Molecular Formula: C79H44N8S6
• Molecular Weight: 1297.68 g/mol
• Exact Mass: 1296.20
• IUPAC Name: 2-[[4-[5-[20-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-13,13,26-tris(4-methylphenyl)-26-phenyl-6,19-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5(9),7,10,14,17(25),18(22),20,23-undecaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
• SMILES: Cc1ccc(C2(c3ccccc3)c3cc4c(cc3-c3c2ccc2cc(-c5ccc(-c6ccc(C=C(C#N)C#N)c7nsnc67)s5)sc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc3cc(-c5ccc(-c6ccc(C=C(C#N)C#N)c7nsnc67)s5)sc3c2-4)cc1
• InChI: InChI=1S/C79H44N8S6/c1-43-9-19-53(20-10-43)78(52-7-5-4-6-8-52)60-27-17-50-35-68(66-31-29-64(88-66)56-25-15-48(33-46(39-80)40-81)72-74(56)86-92-84-72)90-76(50)70(60)58-38-63-59(37-62(58)78)71-61(79(63,54-21-11-44(2)12-22-54)55-23-13-45(3)14-24-55)28-18-51-36-69(91-77(51)71)67-32-30-65(89-67)57-26-16-49(34-47(41-82)42-83)73-75(57)87-93-85-73/h4-38H,1-3H3
• InChIKey: YIELQUJKJASQNO-UHFFFAOYSA-N
• XLogP: 21.43
• TPSA: 146.72 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.68
LogP ≤ 5	21.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-[5-[20-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-13,13,26-tris(4-methylphenyl)-26-phenyl-6,19-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5(9),7,10,14,17(25),18(22),20,23-undecaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?

The IUPAC name of 2-[[4-[5-[20-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-13,13,26-tris(4-methylphenyl)-26-phenyl-6,19-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5(9),7,10,14,17(25),18(22),20,23-undecaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile (CID 134408315) is 2-[[4-[5-[20-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-13,13,26-tris(4-methylphenyl)-26-phenyl-6,19-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5(9),7,10,14,17(25),18(22),20,23-undecaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[4-[5-[20-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-13,13,26-tris(4-methylphenyl)-26-phenyl-6,19-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5(9),7,10,14,17(25),18(22),20,23-undecaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?

The canonical SMILES for 2-[[4-[5-[20-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-13,13,26-tris(4-methylphenyl)-26-phenyl-6,19-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5(9),7,10,14,17(25),18(22),20,23-undecaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile is Cc1ccc(C2(c3ccccc3)c3cc4c(cc3-c3c2ccc2cc(-c5ccc(-c6ccc(C=C(C#N)C#N)c7nsnc67)s5)sc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc3cc(-c5ccc(-c6ccc(C=C(C#N)C#N)c7nsnc67)s5)sc3c2-4)cc1.

What is the InChIKey of 2-[[4-[5-[20-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-13,13,26-tris(4-methylphenyl)-26-phenyl-6,19-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5(9),7,10,14,17(25),18(22),20,23-undecaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?

The InChIKey is YIELQUJKJASQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H44N8S6/c1-43-9-19-53(20-10-43)78(52-7-5-4-6-8-52)60-27-17-50-35-68(66-31-29-64(88-66)56-25-15-48(33-46(39-80)40-81)72-74(56)86-92-84-72)90-76(50)70(60)58-38-63-59(37-62(58)78)71-61(79(63,54-21-11-44(2)12-22-54)55-23-13-45(3)14-24-55)28-18-51-36-69(91-77(51)71)67-32-30-65(89-67)57-26-16-49(34-47(41-82)42-83)73-75(57)87-93-85-73/h4-38H,1-3H3.

What are the key properties of 2-[[4-[5-[20-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-13,13,26-tris(4-methylphenyl)-26-phenyl-6,19-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5(9),7,10,14,17(25),18(22),20,23-undecaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?

2-[[4-[5-[20-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-13,13,26-tris(4-methylphenyl)-26-phenyl-6,19-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5(9),7,10,14,17(25),18(22),20,23-undecaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile has a molecular weight of 1297.68 g/mol, XLogP of 21.43, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[20-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-13,13,26-tris(4-methylphenyl)-26-phenyl-6,19-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5(9),7,10,14,17(25),18(22),20,23-undecaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile is sourced from PubChem (CID 134408315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).