4-[5-(6,6-dihexyl-3-methylbenzo[c]chromen-8-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-diphenylbenzo[c]chromen-8-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole

C212H256N8O4S12 — CID 158507655

About 4-[5-(6,6-dihexyl-3-methylbenzo[c]chromen-8-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-diphenylbenzo[c]chromen-8-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole

4-[5-(6,6-dihexyl-3-methylbenzo[c]chromen-8-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-diphenylbenzo[c]chromen-8-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 158507655) has the molecular formula C212H256N8O4S12 and a molecular weight of 3365.24 g/mol. Its IUPAC name is 4-[5-(6,6-dihexyl-3-methylbenzo[c]chromen-8-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-diphenylbenzo[c]chromen-8-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[5-(6,6-dihexyl-3-methylbenzo[c]chromen-8-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-diphenylbenzo[c]chromen-8-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole
• PubChem CID: 158507655
• Molecular Formula: C212H256N8O4S12
• Molecular Weight: 3365.24 g/mol
• Exact Mass: 3361.67
• IUPAC Name: 4-[5-(6,6-dihexyl-3-methylbenzo[c]chromen-8-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-diphenylbenzo[c]chromen-8-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCC1(CCCCCCCC)Oc2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nsnc45)s3)cc21.CCCCCCCCC1(CCCCCCCC)Oc2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(CCCCCC)c(C)s5)c5nsnc45)cc3CCCCCC)cc21.CCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCC)c(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)Oc4cc(C)ccc4-5)s3)c3nsnc23)sc1C.CCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc5c(c4)C(CCCCCC)(CCCCCC)Oc4cc(C)ccc4-5)s3)c3nsnc23)sc1C
• InChI: InChI=1S/C57H60N2OS3.C57H76N2OS3.C53H68N2OS3.C45H52N2OS3/c1-5-7-9-11-13-17-23-41-37-52(61-40(41)4)48-33-34-49(55-54(48)58-63-59-55)53-38-42(24-18-14-12-10-8-6-2)56(62-53)43-30-32-46-47-31-29-39(3)35-51(47)60-57(50(46)36-43,44-25-19-15-20-26-44)45-27-21-16-22-28-45;1-7-11-15-19-21-25-35-57(36-26-22-20-16-12-8-2)50-38-45(30-32-46(50)47-31-29-41(5)37-51(47)60-57)56-44(28-24-18-14-10-4)40-53(62-56)49-34-33-48(54-55(49)59-63-58-54)52-39-43(42(6)61-52)27-23-17-13-9-3;1-7-11-15-19-23-39-35-48(57-38(39)6)44-29-30-45(51-50(44)54-59-55-51)49-36-40(24-20-16-12-8-2)52(58-49)41-26-28-42-43-27-25-37(5)33-47(43)56-53(46(42)34-41,31-21-17-13-9-3)32-22-18-14-10-4;1-5-7-9-11-13-15-27-45(28-16-14-12-10-8-6-2)38-30-33(19-21-34(38)35-20-17-31(3)29-39(35)48-45)40-25-26-42(50-40)37-23-22-36(41-24-18-32(4)49-41)43-44(37)47-51-46-43/h15-16,19-22,25-38H,5-14,17-18,23-24H2,1-4H3;29-34,37-40H,7-28,35-36H2,1-6H3;25-30,33-36H,7-24,31-32H2,1-6H3;17-26,29-30H,5-16,27-28H2,1-4H3
• InChIKey: HKQOMAHHQOGQCG-UHFFFAOYSA-N
• XLogP: 70.08
• TPSA: 140.04 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 86
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3365.24
LogP ≤ 5	70.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(6,6-dihexyl-3-methylbenzo[c]chromen-8-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-diphenylbenzo[c]chromen-8-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole?

The IUPAC name of 4-[5-(6,6-dihexyl-3-methylbenzo[c]chromen-8-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-diphenylbenzo[c]chromen-8-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 158507655) is 4-[5-(6,6-dihexyl-3-methylbenzo[c]chromen-8-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-diphenylbenzo[c]chromen-8-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-[5-(6,6-dihexyl-3-methylbenzo[c]chromen-8-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-diphenylbenzo[c]chromen-8-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole?

The canonical SMILES for 4-[5-(6,6-dihexyl-3-methylbenzo[c]chromen-8-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-diphenylbenzo[c]chromen-8-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCC1(CCCCCCCC)Oc2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nsnc45)s3)cc21.CCCCCCCCC1(CCCCCCCC)Oc2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(CCCCCC)c(C)s5)c5nsnc45)cc3CCCCCC)cc21.CCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCC)c(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)Oc4cc(C)ccc4-5)s3)c3nsnc23)sc1C.CCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc5c(c4)C(CCCCCC)(CCCCCC)Oc4cc(C)ccc4-5)s3)c3nsnc23)sc1C.

What is the InChIKey of 4-[5-(6,6-dihexyl-3-methylbenzo[c]chromen-8-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-diphenylbenzo[c]chromen-8-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole?

The InChIKey is HKQOMAHHQOGQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60N2OS3.C57H76N2OS3.C53H68N2OS3.C45H52N2OS3/c1-5-7-9-11-13-17-23-41-37-52(61-40(41)4)48-33-34-49(55-54(48)58-63-59-55)53-38-42(24-18-14-12-10-8-6-2)56(62-53)43-30-32-46-47-31-29-39(3)35-51(47)60-57(50(46)36-43,44-25-19-15-20-26-44)45-27-21-16-22-28-45;1-7-11-15-19-21-25-35-57(36-26-22-20-16-12-8-2)50-38-45(30-32-46(50)47-31-29-41(5)37-51(47)60-57)56-44(28-24-18-14-10-4)40-53(62-56)49-34-33-48(54-55(49)59-63-58-54)52-39-43(42(6)61-52)27-23-17-13-9-3;1-7-11-15-19-23-39-35-48(57-38(39)6)44-29-30-45(51-50(44)54-59-55-51)49-36-40(24-20-16-12-8-2)52(58-49)41-26-28-42-43-27-25-37(5)33-47(43)56-53(46(42)34-41,31-21-17-13-9-3)32-22-18-14-10-4;1-5-7-9-11-13-15-27-45(28-16-14-12-10-8-6-2)38-30-33(19-21-34(38)35-20-17-31(3)29-39(35)48-45)40-25-26-42(50-40)37-23-22-36(41-24-18-32(4)49-41)43-44(37)47-51-46-43/h15-16,19-22,25-38H,5-14,17-18,23-24H2,1-4H3;29-34,37-40H,7-28,35-36H2,1-6H3;25-30,33-36H,7-24,31-32H2,1-6H3;17-26,29-30H,5-16,27-28H2,1-4H3.

What are the key properties of 4-[5-(6,6-dihexyl-3-methylbenzo[c]chromen-8-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-diphenylbenzo[c]chromen-8-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole?

4-[5-(6,6-dihexyl-3-methylbenzo[c]chromen-8-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-diphenylbenzo[c]chromen-8-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 3365.24 g/mol, XLogP of 70.08, 86 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(6,6-dihexyl-3-methylbenzo[c]chromen-8-yl)-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-(3-methyl-6,6-diphenylbenzo[c]chromen-8-yl)-4-octylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 158507655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).