1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C72H107N3O2S2 — CID 91414216

About 1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 91414216) has the molecular formula C72H107N3O2S2 and a molecular weight of 1110.80 g/mol. Its IUPAC name is 1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 91414216
• Molecular Formula: C72H107N3O2S2
• Molecular Weight: 1110.80 g/mol
• Exact Mass: 1109.78
• IUPAC Name: 1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(C(C)(C)C)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc3c4ccc(C(C)(C)C)cc4n(CCCCCC)c3c2)s1
• InChI: InChI=1S/C72H107N3O2S2/c1-12-17-22-27-29-33-38-53(36-31-24-19-14-3)51-74-67(62-45-44-61(78-62)55-40-42-57-58-43-41-56(71(6,7)8)50-60(58)73(59(57)49-55)48-35-26-21-16-5)65-66(70(74)77)68(63-46-47-64(79-63)72(9,10)11)75(69(65)76)52-54(37-32-25-20-15-4)39-34-30-28-23-18-13-2/h40-47,49-50,53-54H,12-39,48,51-52H2,1-11H3
• InChIKey: WQPKXYPBRUSWTF-UHFFFAOYSA-N
• XLogP: 22.24
• TPSA: 45.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.80
LogP ≤ 5	22.24
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 1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 91414216) is 1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(C(C)(C)C)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc3c4ccc(C(C)(C)C)cc4n(CCCCCC)c3c2)s1.

What is the InChIKey of 1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is WQPKXYPBRUSWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H107N3O2S2/c1-12-17-22-27-29-33-38-53(36-31-24-19-14-3)51-74-67(62-45-44-61(78-62)55-40-42-57-58-43-41-56(71(6,7)8)50-60(58)73(59(57)49-55)48-35-26-21-16-5)65-66(70(74)77)68(63-46-47-64(79-63)72(9,10)11)75(69(65)76)52-54(37-32-25-20-15-4)39-34-30-28-23-18-13-2/h40-47,49-50,53-54H,12-39,48,51-52H2,1-11H3.

What are the key properties of 1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1110.80 g/mol, XLogP of 22.24, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 91414216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).