4,7-bis[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[3,2-b]indol-2-yl]-2,1,3-benzothiadiazole-5,6-diamine

C84H102N8O4S3 — CID 162494632

About 4,7-bis[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[3,2-b]indol-2-yl]-2,1,3-benzothiadiazole-5,6-diamine

4,7-bis[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[3,2-b]indol-2-yl]-2,1,3-benzothiadiazole-5,6-diamine (PubChem CID 162494632) has the molecular formula C84H102N8O4S3 and a molecular weight of 1383.99 g/mol. Its IUPAC name is 4,7-bis[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[3,2-b]indol-2-yl]-2,1,3-benzothiadiazole-5,6-diamine.

Molecular Properties

• Compound Name: 4,7-bis[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[3,2-b]indol-2-yl]-2,1,3-benzothiadiazole-5,6-diamine
• PubChem CID: 162494632
• Molecular Formula: C84H102N8O4S3
• Molecular Weight: 1383.99 g/mol
• Exact Mass: 1382.72
• IUPAC Name: 4,7-bis[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[3,2-b]indol-2-yl]-2,1,3-benzothiadiazole-5,6-diamine
• SMILES: CCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc3c4sc(-c5c(N)c(N)c(-c6cc7c(s6)c6ccc(N(c8ccc(OCCCCCCCC)cc8)c8ccc(OCCCCCCCC)cc8)cc6n7C)c6nsnc56)cc4n(C)c3c2)cc1
• InChI: InChI=1S/C84H102N8O4S3/c1-7-11-15-19-23-27-51-93-65-41-31-59(32-42-65)91(60-33-43-66(44-34-60)94-52-28-24-20-16-12-8-2)63-39-49-69-71(55-63)89(5)73-57-75(97-83(69)73)77-79(85)80(86)78(82-81(77)87-99-88-82)76-58-74-84(98-76)70-50-40-64(56-72(70)90(74)6)92(61-35-45-67(46-36-61)95-53-29-25-21-17-13-9-3)62-37-47-68(48-38-62)96-54-30-26-22-18-14-10-4/h31-50,55-58H,7-30,51-54,85-86H2,1-6H3
• InChIKey: AGDZVPDMZCWMSE-UHFFFAOYSA-N
• XLogP: 25.50
• TPSA: 131.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 40
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.99
LogP ≤ 5	25.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[3,2-b]indol-2-yl]-2,1,3-benzothiadiazole-5,6-diamine?

The IUPAC name of 4,7-bis[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[3,2-b]indol-2-yl]-2,1,3-benzothiadiazole-5,6-diamine (CID 162494632) is 4,7-bis[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[3,2-b]indol-2-yl]-2,1,3-benzothiadiazole-5,6-diamine.

What is the SMILES notation for 4,7-bis[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[3,2-b]indol-2-yl]-2,1,3-benzothiadiazole-5,6-diamine?

The canonical SMILES for 4,7-bis[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[3,2-b]indol-2-yl]-2,1,3-benzothiadiazole-5,6-diamine is CCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc3c4sc(-c5c(N)c(N)c(-c6cc7c(s6)c6ccc(N(c8ccc(OCCCCCCCC)cc8)c8ccc(OCCCCCCCC)cc8)cc6n7C)c6nsnc56)cc4n(C)c3c2)cc1.

What is the InChIKey of 4,7-bis[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[3,2-b]indol-2-yl]-2,1,3-benzothiadiazole-5,6-diamine?

The InChIKey is AGDZVPDMZCWMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H102N8O4S3/c1-7-11-15-19-23-27-51-93-65-41-31-59(32-42-65)91(60-33-43-66(44-34-60)94-52-28-24-20-16-12-8-2)63-39-49-69-71(55-63)89(5)73-57-75(97-83(69)73)77-79(85)80(86)78(82-81(77)87-99-88-82)76-58-74-84(98-76)70-50-40-64(56-72(70)90(74)6)92(61-35-45-67(46-36-61)95-53-29-25-21-17-13-9-3)62-37-47-68(48-38-62)96-54-30-26-22-18-14-10-4/h31-50,55-58H,7-30,51-54,85-86H2,1-6H3.

What are the key properties of 4,7-bis[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[3,2-b]indol-2-yl]-2,1,3-benzothiadiazole-5,6-diamine?

4,7-bis[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[3,2-b]indol-2-yl]-2,1,3-benzothiadiazole-5,6-diamine has a molecular weight of 1383.99 g/mol, XLogP of 25.50, 40 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis[4-methyl-6-(4-octoxy-N-(4-octoxyphenyl)anilino)thieno[3,2-b]indol-2-yl]-2,1,3-benzothiadiazole-5,6-diamine is sourced from PubChem (CID 162494632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).