PKHHVJZYMQMUFB-UHFFFAOYSA-N

C₂₉H₁₀F₆N₄O₈S₆ — CID 89484041

About PKHHVJZYMQMUFB-UHFFFAOYSA-N

PKHHVJZYMQMUFB-UHFFFAOYSA-N (PubChem CID 89484041) has the molecular formula C₂₉H₁₀F₆N₄O₈S₆ and a molecular weight of 848.81 g/mol. Its IUPAC name is 3-[2-[2,5-bis(5-nitrothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-nitrothiophen-2-yl)thiophene.

Molecular Properties

• Compound Name: PKHHVJZYMQMUFB-UHFFFAOYSA-N
• PubChem CID: 89484041
• Molecular Formula: C₂₉H₁₀F₆N₄O₈S₆
• Molecular Weight: 848.81 g/mol
• Exact Mass: 847.87
• IUPAC Name: 3-[2-[2,5-bis(5-nitrothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-nitrothiophen-2-yl)thiophene
• SMILES: O=[N+]([O-])c1ccc(-c2cc(C3=C(c4cc(-c5ccc([N+](=O)[O-])s5)sc4-c4ccc([N+](=O)[O-])s4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc([N+](=O)[O-])s3)s2)s1
• InChI: InChI=1S/C29H10F6N4O8S6/c30-27(31)23(11-9-17(13-1-5-19(48-13)36(40)41)52-25(11)15-3-7-21(50-15)38(44)45)24(28(32,33)29(27,34)35)12-10-18(14-2-6-20(49-14)37(42)43)53-26(12)16-4-8-22(51-16)39(46)47/h1-10H
• InChIKey: PKHHVJZYMQMUFB-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 172.56 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.81
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of PKHHVJZYMQMUFB-UHFFFAOYSA-N?

The IUPAC name of PKHHVJZYMQMUFB-UHFFFAOYSA-N (CID 89484041) is 3-[2-[2,5-bis(5-nitrothiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(5-nitrothiophen-2-yl)thiophene.

What is the SMILES notation for PKHHVJZYMQMUFB-UHFFFAOYSA-N?

The canonical SMILES for PKHHVJZYMQMUFB-UHFFFAOYSA-N is O=[N+]([O-])c1ccc(-c2cc(C3=C(c4cc(-c5ccc([N+](=O)[O-])s5)sc4-c4ccc([N+](=O)[O-])s4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc([N+](=O)[O-])s3)s2)s1.

What is the InChIKey of PKHHVJZYMQMUFB-UHFFFAOYSA-N?

The InChIKey is PKHHVJZYMQMUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H10F6N4O8S6/c30-27(31)23(11-9-17(13-1-5-19(48-13)36(40)41)52-25(11)15-3-7-21(50-15)38(44)45)24(28(32,33)29(27,34)35)12-10-18(14-2-6-20(49-14)37(42)43)53-26(12)16-4-8-22(51-16)39(46)47/h1-10H.

What are the key properties of PKHHVJZYMQMUFB-UHFFFAOYSA-N?

PKHHVJZYMQMUFB-UHFFFAOYSA-N has a molecular weight of 848.81 g/mol, XLogP of 12.19, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for PKHHVJZYMQMUFB-UHFFFAOYSA-N is sourced from PubChem (CID 89484041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 89484041 — identifiers, structure, computed properties (public domain)

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