2-[[4-[5-[18-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-10,10,23,23-tetrakis(4-methylphenyl)-19-thiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4(9),5,7,11,14(22),15,17,20-decaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methyl]propanedinitrile

C78H48N8S5 — CID 139469697

IUPAC2-[[4-[5-[18-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-10,10,23,23-tetrakis(4-methylphenyl)-19-thiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4(9),5,7,11,14(22),15,17,20-decaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methyl]propanedinitrile
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc(-c4ccc(-c5ccc(CC(C#N)C#N)c6nsnc56)s4)ccc3-c3cc4c(cc32)-c2cc3cc(-c5ccc(-c6ccc(C=C(C#N)C#N)c7nsnc67)s5)sc3cc2C4(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C78H48N8S5/c1-43-5-16-53(17-6-43)77(54-18-7-44(2)8-19-54)63-34-49(67-27-28-68(87-67)58-25-14-50(31-47(39-79)40-80)73-75(58)85-90-83-73)13-24-57(63)61-36-65-62(37-64(61)77)60-33-52-35-72(70-30-29-69(88-70)59-26-15-51(32-48(41-81)42-82)74-76(59)86-91-84-74)89-71(52)38-66(60)78(65,55-20-9-45(3)10-21-55)56-22-11-46(4)12-23-56/h5-30,32-38,47H,31H2,1-4H3
InChIKeyJAUQLPVRNPGMEG-UHFFFAOYSA-N
MW1257.63 g/mol
LogP20.30
Rot. Bonds11

About 2-[[4-[5-[18-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-10,10,23,23-tetrakis(4-methylphenyl)-19-thiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4(9),5,7,11,14(22),15,17,20-decaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methyl]propanedinitrile

2-[[4-[5-[18-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-10,10,23,23-tetrakis(4-methylphenyl)-19-thiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4(9),5,7,11,14(22),15,17,20-decaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methyl]propanedinitrile (PubChem CID 139469697) has the molecular formula C78H48N8S5 and a molecular weight of 1257.63 g/mol. Its IUPAC name is 2-[[4-[5-[18-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-10,10,23,23-tetrakis(4-methylphenyl)-19-thiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4(9),5,7,11,14(22),15,17,20-decaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[5-[18-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-10,10,23,23-tetrakis(4-methylphenyl)-19-thiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4(9),5,7,11,14(22),15,17,20-decaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methyl]propanedinitrile
PubChem CID139469697
Molecular FormulaC78H48N8S5
Molecular Weight1257.63 g/mol
Exact Mass1256.26
IUPAC Name2-[[4-[5-[18-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-10,10,23,23-tetrakis(4-methylphenyl)-19-thiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4(9),5,7,11,14(22),15,17,20-decaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methyl]propanedinitrile
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc(-c4ccc(-c5ccc(CC(C#N)C#N)c6nsnc56)s4)ccc3-c3cc4c(cc32)-c2cc3cc(-c5ccc(-c6ccc(C=C(C#N)C#N)c7nsnc67)s5)sc3cc2C4(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C78H48N8S5/c1-43-5-16-53(17-6-43)77(54-18-7-44(2)8-19-54)63-34-49(67-27-28-68(87-67)58-25-14-50(31-47(39-79)40-80)73-75(58)85-90-83-73)13-24-57(63)61-36-65-62(37-64(61)77)60-33-52-35-72(70-30-29-69(88-70)59-26-15-51(32-48(41-81)42-82)74-76(59)86-91-84-74)89-71(52)38-66(60)78(65,55-20-9-45(3)10-21-55)56-22-11-46(4)12-23-56/h5-30,32-38,47H,31H2,1-4H3
InChIKeyJAUQLPVRNPGMEG-UHFFFAOYSA-N
XLogP20.30
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.63
LogP ≤ 520.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[4-[5-[18-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-10,10,23,23-tetrakis(4-methylphenyl)-19-thiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4(9),5,7,11,14(22),15,17,20-decaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methyl]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[18-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-10,10,23,23-tetrakis(4-methylphenyl)-19-thiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4(9),5,7,11,14(22),15,17,20-decaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methyl]propanedinitrile?
The IUPAC name of 2-[[4-[5-[18-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-10,10,23,23-tetrakis(4-methylphenyl)-19-thiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4(9),5,7,11,14(22),15,17,20-decaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methyl]propanedinitrile (CID 139469697) is 2-[[4-[5-[18-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-10,10,23,23-tetrakis(4-methylphenyl)-19-thiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4(9),5,7,11,14(22),15,17,20-decaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methyl]propanedinitrile.
What is the SMILES notation for 2-[[4-[5-[18-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-10,10,23,23-tetrakis(4-methylphenyl)-19-thiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4(9),5,7,11,14(22),15,17,20-decaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methyl]propanedinitrile?
The canonical SMILES for 2-[[4-[5-[18-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-10,10,23,23-tetrakis(4-methylphenyl)-19-thiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4(9),5,7,11,14(22),15,17,20-decaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methyl]propanedinitrile is Cc1ccc(C2(c3ccc(C)cc3)c3cc(-c4ccc(-c5ccc(CC(C#N)C#N)c6nsnc56)s4)ccc3-c3cc4c(cc32)-c2cc3cc(-c5ccc(-c6ccc(C=C(C#N)C#N)c7nsnc67)s5)sc3cc2C4(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[4-[5-[18-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-10,10,23,23-tetrakis(4-methylphenyl)-19-thiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4(9),5,7,11,14(22),15,17,20-decaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methyl]propanedinitrile?
The InChIKey is JAUQLPVRNPGMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48N8S5/c1-43-5-16-53(17-6-43)77(54-18-7-44(2)8-19-54)63-34-49(67-27-28-68(87-67)58-25-14-50(31-47(39-79)40-80)73-75(58)85-90-83-73)13-24-57(63)61-36-65-62(37-64(61)77)60-33-52-35-72(70-30-29-69(88-70)59-26-15-51(32-48(41-81)42-82)74-76(59)86-91-84-74)89-71(52)38-66(60)78(65,55-20-9-45(3)10-21-55)56-22-11-46(4)12-23-56/h5-30,32-38,47H,31H2,1-4H3.
What are the key properties of 2-[[4-[5-[18-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-10,10,23,23-tetrakis(4-methylphenyl)-19-thiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4(9),5,7,11,14(22),15,17,20-decaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methyl]propanedinitrile?
2-[[4-[5-[18-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-10,10,23,23-tetrakis(4-methylphenyl)-19-thiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4(9),5,7,11,14(22),15,17,20-decaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methyl]propanedinitrile has a molecular weight of 1257.63 g/mol, XLogP of 20.30, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[18-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-10,10,23,23-tetrakis(4-methylphenyl)-19-thiahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4(9),5,7,11,14(22),15,17,20-decaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methyl]propanedinitrile is sourced from PubChem (CID 139469697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).