azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione

C66H85NO2S7 — CID 164608287

About azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione

azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione (PubChem CID 164608287) has the molecular formula C66H85NO2S7 and a molecular weight of 1148.88 g/mol. Its IUPAC name is azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione.

Molecular Properties

• Compound Name: azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione
• PubChem CID: 164608287
• Molecular Formula: C66H85NO2S7
• Molecular Weight: 1148.88 g/mol
• Exact Mass: 1147.46
• IUPAC Name: azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione
• SMILES: CCCCC(CC)Cc1ccc(-c2c3cc(-c4ccc(-c5sc(C)c6c5C(=O)c5c(CC(CC)CCCC)sc(CC(CC)CCCC)c5C6=O)s4)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(C)sc23)s1.N
• InChI: InChI=1S/C66H82O2S7.H3N/c1-11-19-23-41(15-5)34-45-27-29-50(71-45)57-47-33-39(9)69-64(47)58(51-30-28-46(72-51)35-42(16-6)24-20-12-2)48-38-53(75-65(48)57)49-31-32-52(73-49)66-61-56(40(10)70-66)62(67)59-54(36-43(17-7)25-21-13-3)74-55(60(59)63(61)68)37-44(18-8)26-22-14-4;/h27-33,38,41-44H,11-26,34-37H2,1-10H3;1H3
• InChIKey: PBUZKCGMLUAKFN-UHFFFAOYSA-N
• XLogP: 23.68
• TPSA: 69.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.88
LogP ≤ 5	23.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione?

The IUPAC name of azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione (CID 164608287) is azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione.

What is the SMILES notation for azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione?

The canonical SMILES for azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione is CCCCC(CC)Cc1ccc(-c2c3cc(-c4ccc(-c5sc(C)c6c5C(=O)c5c(CC(CC)CCCC)sc(CC(CC)CCCC)c5C6=O)s4)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(C)sc23)s1.N.

What is the InChIKey of azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione?

The InChIKey is PBUZKCGMLUAKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H82O2S7.H3N/c1-11-19-23-41(15-5)34-45-27-29-50(71-45)57-47-33-39(9)69-64(47)58(51-30-28-46(72-51)35-42(16-6)24-20-12-2)48-38-53(75-65(48)57)49-31-32-52(73-49)66-61-56(40(10)70-66)62(67)59-54(36-43(17-7)25-21-13-3)74-55(60(59)63(61)68)37-44(18-8)26-22-14-4;/h27-33,38,41-44H,11-26,34-37H2,1-10H3;1H3.

What are the key properties of azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione?

azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione has a molecular weight of 1148.88 g/mol, XLogP of 23.68, 28 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione is sourced from PubChem (CID 164608287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).