7-[4-methyl-5-(10-methyl-7-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-[5-(7-methyl-10-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-penta-1,3-diynoxythiophen-2-yl]-2,1,3-benzothiadiazole-5,6-diamine

C48H28N6OS7 — CID 163486353

About 7-[4-methyl-5-(10-methyl-7-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-[5-(7-methyl-10-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-penta-1,3-diynoxythiophen-2-yl]-2,1,3-benzothiadiazole-5,6-diamine

7-[4-methyl-5-(10-methyl-7-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-[5-(7-methyl-10-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-penta-1,3-diynoxythiophen-2-yl]-2,1,3-benzothiadiazole-5,6-diamine (PubChem CID 163486353) has the molecular formula C48H28N6OS7 and a molecular weight of 929.26 g/mol. Its IUPAC name is 7-[4-methyl-5-(10-methyl-7-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-[5-(7-methyl-10-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-penta-1,3-diynoxythiophen-2-yl]-2,1,3-benzothiadiazole-5,6-diamine.

Molecular Properties

• Compound Name: 7-[4-methyl-5-(10-methyl-7-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-[5-(7-methyl-10-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-penta-1,3-diynoxythiophen-2-yl]-2,1,3-benzothiadiazole-5,6-diamine
• PubChem CID: 163486353
• Molecular Formula: C48H28N6OS7
• Molecular Weight: 929.26 g/mol
• Exact Mass: 928.04
• IUPAC Name: 7-[4-methyl-5-(10-methyl-7-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-[5-(7-methyl-10-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-penta-1,3-diynoxythiophen-2-yl]-2,1,3-benzothiadiazole-5,6-diamine
• SMILES: CC#CC#COc1cc(-c2c(N)c(N)c(-c3cc(C)c(-c4cc5c(s4)c4sc(C)cc4n5C#CC#CC)s3)c3nsnc23)sc1-c1cc2c(s1)c1sc(C#CC#CC)cc1n2C
• InChI: InChI=1S/C48H28N6OS7/c1-7-10-13-16-27-21-28-44(57-27)45-29(53(28)6)22-36(61-45)48-32(55-18-15-12-9-3)24-34(59-48)38-40(50)39(49)37(41-42(38)52-62-51-41)33-19-25(4)43(58-33)35-23-31-47(60-35)46-30(20-26(5)56-46)54(31)17-14-11-8-2/h19-24H,49-50H2,1-6H3
• InChIKey: IBZAMYUBGYSTRN-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.26
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-methyl-5-(10-methyl-7-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-[5-(7-methyl-10-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-penta-1,3-diynoxythiophen-2-yl]-2,1,3-benzothiadiazole-5,6-diamine?

The IUPAC name of 7-[4-methyl-5-(10-methyl-7-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-[5-(7-methyl-10-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-penta-1,3-diynoxythiophen-2-yl]-2,1,3-benzothiadiazole-5,6-diamine (CID 163486353) is 7-[4-methyl-5-(10-methyl-7-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-[5-(7-methyl-10-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-penta-1,3-diynoxythiophen-2-yl]-2,1,3-benzothiadiazole-5,6-diamine.

What is the SMILES notation for 7-[4-methyl-5-(10-methyl-7-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-[5-(7-methyl-10-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-penta-1,3-diynoxythiophen-2-yl]-2,1,3-benzothiadiazole-5,6-diamine?

The canonical SMILES for 7-[4-methyl-5-(10-methyl-7-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-[5-(7-methyl-10-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-penta-1,3-diynoxythiophen-2-yl]-2,1,3-benzothiadiazole-5,6-diamine is CC#CC#COc1cc(-c2c(N)c(N)c(-c3cc(C)c(-c4cc5c(s4)c4sc(C)cc4n5C#CC#CC)s3)c3nsnc23)sc1-c1cc2c(s1)c1sc(C#CC#CC)cc1n2C.

What is the InChIKey of 7-[4-methyl-5-(10-methyl-7-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-[5-(7-methyl-10-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-penta-1,3-diynoxythiophen-2-yl]-2,1,3-benzothiadiazole-5,6-diamine?

The InChIKey is IBZAMYUBGYSTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N6OS7/c1-7-10-13-16-27-21-28-44(57-27)45-29(53(28)6)22-36(61-45)48-32(55-18-15-12-9-3)24-34(59-48)38-40(50)39(49)37(41-42(38)52-62-51-41)33-19-25(4)43(58-33)35-23-31-47(60-35)46-30(20-26(5)56-46)54(31)17-14-11-8-2/h19-24H,49-50H2,1-6H3.

What are the key properties of 7-[4-methyl-5-(10-methyl-7-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-[5-(7-methyl-10-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-penta-1,3-diynoxythiophen-2-yl]-2,1,3-benzothiadiazole-5,6-diamine?

7-[4-methyl-5-(10-methyl-7-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-[5-(7-methyl-10-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-penta-1,3-diynoxythiophen-2-yl]-2,1,3-benzothiadiazole-5,6-diamine has a molecular weight of 929.26 g/mol, XLogP of 12.83, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-methyl-5-(10-methyl-7-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-[5-(7-methyl-10-penta-1,3-diynyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-penta-1,3-diynoxythiophen-2-yl]-2,1,3-benzothiadiazole-5,6-diamine is sourced from PubChem (CID 163486353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).