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

C29H10F6N4O8S6 — CID 89484041

IUPAC3-[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
SMILESO=[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
InChIInChI=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
InChIKeyPKHHVJZYMQMUFB-UHFFFAOYSA-N
MW848.81 g/mol
LogP12.19
Rot. Bonds10

About 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

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 (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 Name3-[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
PubChem CID89484041
Molecular FormulaC29H10F6N4O8S6
Molecular Weight848.81 g/mol
Exact Mass847.87
IUPAC Name3-[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
SMILESO=[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
InChIInChI=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
InChIKeyPKHHVJZYMQMUFB-UHFFFAOYSA-N
XLogP12.19
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.81
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (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 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?
The canonical SMILES for 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 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 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?
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 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?
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 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 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 is sourced from PubChem (CID 89484041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).