2,3,5,6-tetrafluoro-4-iodobenzoic acid;bis(triazolo[1,5-a]quinoline)

C27H15F4IN6O2 — CID 139202938

IUPAC2,3,5,6-tetrafluoro-4-iodobenzoic acid;bis(triazolo[1,5-a]quinoline)
SMILESO=C(O)c1c(F)c(F)c(I)c(F)c1F.c1ccc2c(c1)ccc1cnnn12.c1ccc2c(c1)ccc1cnnn12
InChIInChI=1S/2C10H7N3.C7HF4IO2/c2*1-2-4-10-8(3-1)5-6-9-7-11-12-13(9)10;8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h2*1-7H;(H,13,14)
InChIKeyOHPODQGZCUYPII-UHFFFAOYSA-N
MW658.35 g/mol
LogP6.31
Rot. Bonds1

About 2,3,5,6-tetrafluoro-4-iodobenzoic acid;bis(triazolo[1,5-a]quinoline)

2,3,5,6-tetrafluoro-4-iodobenzoic acid;bis(triazolo[1,5-a]quinoline) (PubChem CID 139202938) has the molecular formula C27H15F4IN6O2 and a molecular weight of 658.35 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-iodobenzoic acid;bis(triazolo[1,5-a]quinoline).

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-iodobenzoic acid;bis(triazolo[1,5-a]quinoline)
PubChem CID139202938
Molecular FormulaC27H15F4IN6O2
Molecular Weight658.35 g/mol
Exact Mass658.02
IUPAC Name2,3,5,6-tetrafluoro-4-iodobenzoic acid;bis(triazolo[1,5-a]quinoline)
SMILESO=C(O)c1c(F)c(F)c(I)c(F)c1F.c1ccc2c(c1)ccc1cnnn12.c1ccc2c(c1)ccc1cnnn12
InChIInChI=1S/2C10H7N3.C7HF4IO2/c2*1-2-4-10-8(3-1)5-6-9-7-11-12-13(9)10;8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h2*1-7H;(H,13,14)
InChIKeyOHPODQGZCUYPII-UHFFFAOYSA-N
XLogP6.31
TPSA97.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.35
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-iodobenzoic acid;bis(triazolo[1,5-a]quinoline) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,4,5-tetrafluoro-3,6-diiodobenzene;bis(triazolo[1,5-a]quinoline)
CID 139202934
3-fluoroisoquinoline-4-carboxylic acid
CID 178201715
2,4-difluoroquinoline-3-carboxylic acid;hydrochloride
CID 141031168
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
2-methylpyrazolo[1,5-a]quinoline
CID 15620343
1-(triazolo[1,5-a]quinolin-3-yl)ethanone
CID 121013367
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
1,2,3,4,5-pentafluoro-6-iodobenzene;phenazine
CID 139175725
2,3-difluoro-6-(triazol-1-yl)benzoic acid
CID 118308043
2-(triazol-1-ylmethyl)naphthalene-1-carboxylic acid
CID 68954128

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-iodobenzoic acid;bis(triazolo[1,5-a]quinoline)?
The IUPAC name of 2,3,5,6-tetrafluoro-4-iodobenzoic acid;bis(triazolo[1,5-a]quinoline) (CID 139202938) is 2,3,5,6-tetrafluoro-4-iodobenzoic acid;bis(triazolo[1,5-a]quinoline).
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-iodobenzoic acid;bis(triazolo[1,5-a]quinoline)?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-iodobenzoic acid;bis(triazolo[1,5-a]quinoline) is O=C(O)c1c(F)c(F)c(I)c(F)c1F.c1ccc2c(c1)ccc1cnnn12.c1ccc2c(c1)ccc1cnnn12.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-iodobenzoic acid;bis(triazolo[1,5-a]quinoline)?
The InChIKey is OHPODQGZCUYPII-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H7N3.C7HF4IO2/c2*1-2-4-10-8(3-1)5-6-9-7-11-12-13(9)10;8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h2*1-7H;(H,13,14).
What are the key properties of 2,3,5,6-tetrafluoro-4-iodobenzoic acid;bis(triazolo[1,5-a]quinoline)?
2,3,5,6-tetrafluoro-4-iodobenzoic acid;bis(triazolo[1,5-a]quinoline) has a molecular weight of 658.35 g/mol, XLogP of 6.31, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-iodobenzoic acid;bis(triazolo[1,5-a]quinoline) is sourced from PubChem (CID 139202938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).