2-[[4-[22-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile

C72H38F2N8S6 — CID 134410494

About 2-[[4-[22-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile

2-[[4-[22-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile (PubChem CID 134410494) has the molecular formula C72H38F2N8S6 and a molecular weight of 1245.55 g/mol. Its IUPAC name is 2-[[4-[22-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[4-[22-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
• PubChem CID: 134410494
• Molecular Formula: C72H38F2N8S6
• Molecular Weight: 1245.55 g/mol
• Exact Mass: 1244.15
• IUPAC Name: 2-[[4-[22-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
• SMILES: Cc1ccc(C2(c3ccc(C)cc3)c3cc4cc(-c5ccc(C=C(C#N)C#N)c6nsnc56)sc4c(F)c3-c3sc4c5c(sc4c32)-c2c(cc3cc(-c4ccc(C=C(C#N)C#N)c6nsnc46)sc3c2F)C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C72H38F2N8S6/c1-35-5-15-45(16-6-35)71(46-17-7-36(2)8-18-46)51-27-43-29-53(49-23-13-41(25-39(31-75)32-76)61-63(49)81-87-79-61)83-65(43)59(73)55(51)67-57(71)69-70(85-67)58-68(86-69)56-52(72(58,47-19-9-37(3)10-20-47)48-21-11-38(4)12-22-48)28-44-30-54(84-66(44)60(56)74)50-24-14-42(26-40(33-77)34-78)62-64(50)82-88-80-62/h5-30H,1-4H3
• InChIKey: WROIEOYUYXOFSI-UHFFFAOYSA-N
• XLogP: 19.83
• TPSA: 146.72 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.55
LogP ≤ 5	19.83
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-[22-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?

The IUPAC name of 2-[[4-[22-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile (CID 134410494) is 2-[[4-[22-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[4-[22-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?

The canonical SMILES for 2-[[4-[22-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile is Cc1ccc(C2(c3ccc(C)cc3)c3cc4cc(-c5ccc(C=C(C#N)C#N)c6nsnc56)sc4c(F)c3-c3sc4c5c(sc4c32)-c2c(cc3cc(-c4ccc(C=C(C#N)C#N)c6nsnc46)sc3c2F)C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1.

What is the InChIKey of 2-[[4-[22-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?

The InChIKey is WROIEOYUYXOFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H38F2N8S6/c1-35-5-15-45(16-6-35)71(46-17-7-36(2)8-18-46)51-27-43-29-53(49-23-13-41(25-39(31-75)32-76)61-63(49)81-87-79-61)83-65(43)59(73)55(51)67-57(71)69-70(85-67)58-68(86-69)56-52(72(58,47-19-9-37(3)10-20-47)48-21-11-38(4)12-22-48)28-44-30-54(84-66(44)60(56)74)50-24-14-42(26-40(33-77)34-78)62-64(50)82-88-80-62/h5-30H,1-4H3.

What are the key properties of 2-[[4-[22-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?

2-[[4-[22-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile has a molecular weight of 1245.55 g/mol, XLogP of 19.83, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[22-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile is sourced from PubChem (CID 134410494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).