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;2-[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]-8-[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]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;molecular hydrogen

C96H112N12O2S15 — CID 163607414

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;2-[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]-8-[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]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;molecular hydrogen

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;2-[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]-8-[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]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;molecular hydrogen (PubChem CID 163607414) has the molecular formula C96H112N12O2S15 and a molecular weight of 1947.04 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;2-[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]-8-[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]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;molecular hydrogen.

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;2-[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]-8-[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]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;molecular hydrogen
• PubChem CID: 163607414
• Molecular Formula: C96H112N12O2S15
• Molecular Weight: 1947.04 g/mol
• Exact Mass: 1944.48
• 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;2-[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]-8-[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]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;molecular hydrogen
• 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.CC#CC#COc1cc(-c2c3c(c(-c4cc(C)c(-c5cc6c(s5)c5sc(C)cc5n6C#CC#CC)s4)c4nsnc24)N=S=N3)sc1-c1cc2c(s1)c1sc(C#CC#CC)cc1n2C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C48H24N6OS8.C48H28N6OS7.30H2/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)38-41-39(49-62-51-41)37(40-42(38)52-63-50-40)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;1-7-10-13-16-27-21-28-44(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,1-6H3;19-24H,49-50H2,1-6H3;30*1H
• InChIKey: HCYNDFXQERVOTK-UHFFFAOYSA-N
• XLogP: 34.61
• TPSA: 166.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 10
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1947.04
LogP ≤ 5	34.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

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;2-[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]-8-[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]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;molecular hydrogen?

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;2-[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]-8-[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]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;molecular hydrogen (CID 163607414) 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;2-[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]-8-[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]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;molecular hydrogen.

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;2-[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]-8-[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]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;molecular hydrogen?

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;2-[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]-8-[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]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;molecular hydrogen 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.CC#CC#COc1cc(-c2c3c(c(-c4cc(C)c(-c5cc6c(s5)c5sc(C)cc5n6C#CC#CC)s4)c4nsnc24)N=S=N3)sc1-c1cc2c(s1)c1sc(C#CC#CC)cc1n2C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

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;2-[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]-8-[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]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;molecular hydrogen?

The InChIKey is HCYNDFXQERVOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H24N6OS8.C48H28N6OS7.30H2/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)38-41-39(49-62-51-41)37(40-42(38)52-63-50-40)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;1-7-10-13-16-27-21-28-44(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,1-6H3;19-24H,49-50H2,1-6H3;30*1H.

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;2-[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]-8-[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]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;molecular hydrogen?

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;2-[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]-8-[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]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;molecular hydrogen has a molecular weight of 1947.04 g/mol, XLogP of 34.61, 10 rotatable bonds, 2 hydrogen bond donors, and 28 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;2-[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]-8-[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]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;molecular hydrogen is sourced from PubChem (CID 163607414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).