3-[5-[7-tert-butyl-9-(2-decyltetradecyl)carbazol-2-yl]thiophen-2-yl]-6-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)-1H-pyrrolo[3,4-c]pyrrol-4-one

C90H145N3OS2 — CID 90985651

About 3-[5-[7-tert-butyl-9-(2-decyltetradecyl)carbazol-2-yl]thiophen-2-yl]-6-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)-1H-pyrrolo[3,4-c]pyrrol-4-one

3-[5-[7-tert-butyl-9-(2-decyltetradecyl)carbazol-2-yl]thiophen-2-yl]-6-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 90985651) has the molecular formula C90H145N3OS2 and a molecular weight of 1349.30 g/mol. Its IUPAC name is 3-[5-[7-tert-butyl-9-(2-decyltetradecyl)carbazol-2-yl]thiophen-2-yl]-6-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

• Compound Name: 3-[5-[7-tert-butyl-9-(2-decyltetradecyl)carbazol-2-yl]thiophen-2-yl]-6-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)-1H-pyrrolo[3,4-c]pyrrol-4-one
• PubChem CID: 90985651
• Molecular Formula: C90H145N3OS2
• Molecular Weight: 1349.30 g/mol
• Exact Mass: 1348.08
• IUPAC Name: 3-[5-[7-tert-butyl-9-(2-decyltetradecyl)carbazol-2-yl]thiophen-2-yl]-6-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)-1H-pyrrolo[3,4-c]pyrrol-4-one
• SMILES: CCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2cc(-c3ccc(C4=C5C(=O)N(CC(CCCCCC)CCCCCCCC)C(c6ccc(C(C)(C)C)s6)=C5CN4CC(CCCCCC)CCCCCCCC)s3)ccc2c2ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C90H145N3OS2/c1-13-19-25-31-35-37-38-40-44-50-55-72(54-49-43-39-36-32-26-20-14-2)68-92-79-65-74(57-59-76(79)77-60-58-75(66-80(77)92)89(7,8)9)81-61-62-83(95-81)87-85-78(70-91(87)67-71(51-45-29-23-17-5)52-47-41-33-27-21-15-3)86(82-63-64-84(96-82)90(10,11)12)93(88(85)94)69-73(53-46-30-24-18-6)56-48-42-34-28-22-16-4/h57-66,71-73H,13-56,67-70H2,1-12H3
• InChIKey: VQTSWHNMIYOBQN-UHFFFAOYSA-N
• XLogP: 29.59
• TPSA: 28.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 53
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1349.30
LogP ≤ 5	29.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[7-tert-butyl-9-(2-decyltetradecyl)carbazol-2-yl]thiophen-2-yl]-6-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)-1H-pyrrolo[3,4-c]pyrrol-4-one?

The IUPAC name of 3-[5-[7-tert-butyl-9-(2-decyltetradecyl)carbazol-2-yl]thiophen-2-yl]-6-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 90985651) is 3-[5-[7-tert-butyl-9-(2-decyltetradecyl)carbazol-2-yl]thiophen-2-yl]-6-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)-1H-pyrrolo[3,4-c]pyrrol-4-one.

What is the SMILES notation for 3-[5-[7-tert-butyl-9-(2-decyltetradecyl)carbazol-2-yl]thiophen-2-yl]-6-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)-1H-pyrrolo[3,4-c]pyrrol-4-one?

The canonical SMILES for 3-[5-[7-tert-butyl-9-(2-decyltetradecyl)carbazol-2-yl]thiophen-2-yl]-6-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)-1H-pyrrolo[3,4-c]pyrrol-4-one is CCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2cc(-c3ccc(C4=C5C(=O)N(CC(CCCCCC)CCCCCCCC)C(c6ccc(C(C)(C)C)s6)=C5CN4CC(CCCCCC)CCCCCCCC)s3)ccc2c2ccc(C(C)(C)C)cc21.

What is the InChIKey of 3-[5-[7-tert-butyl-9-(2-decyltetradecyl)carbazol-2-yl]thiophen-2-yl]-6-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)-1H-pyrrolo[3,4-c]pyrrol-4-one?

The InChIKey is VQTSWHNMIYOBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H145N3OS2/c1-13-19-25-31-35-37-38-40-44-50-55-72(54-49-43-39-36-32-26-20-14-2)68-92-79-65-74(57-59-76(79)77-60-58-75(66-80(77)92)89(7,8)9)81-61-62-83(95-81)87-85-78(70-91(87)67-71(51-45-29-23-17-5)52-47-41-33-27-21-15-3)86(82-63-64-84(96-82)90(10,11)12)93(88(85)94)69-73(53-46-30-24-18-6)56-48-42-34-28-22-16-4/h57-66,71-73H,13-56,67-70H2,1-12H3.

What are the key properties of 3-[5-[7-tert-butyl-9-(2-decyltetradecyl)carbazol-2-yl]thiophen-2-yl]-6-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)-1H-pyrrolo[3,4-c]pyrrol-4-one?

3-[5-[7-tert-butyl-9-(2-decyltetradecyl)carbazol-2-yl]thiophen-2-yl]-6-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 1349.30 g/mol, XLogP of 29.59, 53 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[7-tert-butyl-9-(2-decyltetradecyl)carbazol-2-yl]thiophen-2-yl]-6-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 90985651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).