1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione

C87H131N3O2S2 — CID 158244463

About 1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione

1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione (PubChem CID 158244463) has the molecular formula C87H131N3O2S2 and a molecular weight of 1315.16 g/mol. Its IUPAC name is 1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione.

Molecular Properties

• Compound Name: 1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione
• PubChem CID: 158244463
• Molecular Formula: C87H131N3O2S2
• Molecular Weight: 1315.16 g/mol
• Exact Mass: 1313.97
• IUPAC Name: 1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione
• SMILES: CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C(c2ccc(C)s2)=c2cc3c(cc21)=C(c1ccc(-c2ccc4c5ccccc5n(CC(CC)CCCC)c4c2)s1)C(=O)N3CC(CCCCCCCCCC)CCCCCCCCCCCC
• InChI: InChI=1S/C87H131N3O2S2/c1-8-14-19-23-27-31-33-37-41-45-52-70(50-43-39-35-29-25-21-16-10-3)66-89-79-64-76-80(63-75(79)84(86(89)91)82-59-56-68(7)93-82)90(67-71(51-44-40-36-30-26-22-17-11-4)53-46-42-38-34-32-28-24-20-15-9-2)87(92)85(76)83-61-60-81(94-83)72-57-58-74-73-54-47-48-55-77(73)88(78(74)62-72)65-69(13-6)49-18-12-5/h47-48,54-64,69-71H,8-46,49-53,65-67H2,1-7H3
• InChIKey: OGXJZWZYDUEKGA-UHFFFAOYSA-N
• XLogP: 26.12
• TPSA: 45.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 53
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1315.16
LogP ≤ 5	26.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione?

The IUPAC name of 1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione (CID 158244463) is 1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione.

What is the SMILES notation for 1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione?

The canonical SMILES for 1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C(c2ccc(C)s2)=c2cc3c(cc21)=C(c1ccc(-c2ccc4c5ccccc5n(CC(CC)CCCC)c4c2)s1)C(=O)N3CC(CCCCCCCCCC)CCCCCCCCCCCC.

What is the InChIKey of 1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione?

The InChIKey is OGXJZWZYDUEKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H131N3O2S2/c1-8-14-19-23-27-31-33-37-41-45-52-70(50-43-39-35-29-25-21-16-10-3)66-89-79-64-76-80(63-75(79)84(86(89)91)82-59-56-68(7)93-82)90(67-71(51-44-40-36-30-26-22-17-11-4)53-46-42-38-34-32-28-24-20-15-9-2)87(92)85(76)83-61-60-81(94-83)72-57-58-74-73-54-47-48-55-77(73)88(78(74)62-72)65-69(13-6)49-18-12-5/h47-48,54-64,69-71H,8-46,49-53,65-67H2,1-7H3.

What are the key properties of 1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione?

1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione has a molecular weight of 1315.16 g/mol, XLogP of 26.12, 53 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione is sourced from PubChem (CID 158244463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).