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

C63H88N2O2S2 — CID 90715975

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

1-[5-(7-tert-butyl-9,9-dihexylfluoren-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 90715975) has the molecular formula C63H88N2O2S2 and a molecular weight of 969.54 g/mol. Its IUPAC name is 1-[5-(7-tert-butyl-9,9-dihexylfluoren-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 1-[5-(7-tert-butyl-9,9-dihexylfluoren-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 90715975
• Molecular Formula: C63H88N2O2S2
• Molecular Weight: 969.54 g/mol
• Exact Mass: 968.63
• IUPAC Name: 1-[5-(7-tert-butyl-9,9-dihexylfluoren-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCC1(CCCCCC)c2cc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(C(C)(C)C)s6)=C5C(=O)N4CC(CC)CCCC)s3)ccc2-c2ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C63H88N2O2S2/c1-13-19-23-25-37-63(38-26-24-20-14-2)49-39-45(29-31-47(49)48-32-30-46(40-50(48)63)61(7,8)9)51-33-34-52(68-51)57-55-56(60(67)64(57)41-43(17-5)27-21-15-3)58(53-35-36-54(69-53)62(10,11)12)65(59(55)66)42-44(18-6)28-22-16-4/h29-36,39-40,43-44H,13-28,37-38,41-42H2,1-12H3
• InChIKey: UXDHQKGJVYSZIF-UHFFFAOYSA-N
• XLogP: 18.52
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.54
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-9,9-dihexylfluoren-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 1-[5-(7-tert-butyl-9,9-dihexylfluoren-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 90715975) is 1-[5-(7-tert-butyl-9,9-dihexylfluoren-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

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

The canonical SMILES for 1-[5-(7-tert-butyl-9,9-dihexylfluoren-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCC1(CCCCCC)c2cc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(C(C)(C)C)s6)=C5C(=O)N4CC(CC)CCCC)s3)ccc2-c2ccc(C(C)(C)C)cc21.

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

The InChIKey is UXDHQKGJVYSZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H88N2O2S2/c1-13-19-23-25-37-63(38-26-24-20-14-2)49-39-45(29-31-47(49)48-32-30-46(40-50(48)63)61(7,8)9)51-33-34-52(68-51)57-55-56(60(67)64(57)41-43(17-5)27-21-15-3)58(53-35-36-54(69-53)62(10,11)12)65(59(55)66)42-44(18-6)28-22-16-4/h29-36,39-40,43-44H,13-28,37-38,41-42H2,1-12H3.

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

1-[5-(7-tert-butyl-9,9-dihexylfluoren-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 969.54 g/mol, XLogP of 18.52, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(7-tert-butyl-9,9-dihexylfluoren-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 90715975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).