2,2,3,3-tetrafluoropropyl 2-[9-ethyl-6-[2-(2,2,3,3-tetrafluoropropoxycarbonyl)benzoyl]carbazole-3-carbonyl]benzoate

C36H25F8NO6 — CID 155429173

IUPAC2,2,3,3-tetrafluoropropyl 2-[9-ethyl-6-[2-(2,2,3,3-tetrafluoropropoxycarbonyl)benzoyl]carbazole-3-carbonyl]benzoate
SMILESCCn1c2ccc(C(=O)c3ccccc3C(=O)OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3ccccc3C(=O)OCC(F)(F)C(F)F)ccc21
InChIInChI=1S/C36H25F8NO6/c1-2-45-27-13-11-19(29(46)21-7-3-5-9-23(21)31(48)50-17-35(41,42)33(37)38)15-25(27)26-16-20(12-14-28(26)45)30(47)22-8-4-6-10-24(22)32(49)51-18-36(43,44)34(39)40/h3-16,33-34H,2,17-18H2,1H3
InChIKeyWGUGLVUTJTVRGV-UHFFFAOYSA-N
MW719.58 g/mol
LogP8.39
Rot. Bonds13

About 2,2,3,3-tetrafluoropropyl 2-[9-ethyl-6-[2-(2,2,3,3-tetrafluoropropoxycarbonyl)benzoyl]carbazole-3-carbonyl]benzoate

2,2,3,3-tetrafluoropropyl 2-[9-ethyl-6-[2-(2,2,3,3-tetrafluoropropoxycarbonyl)benzoyl]carbazole-3-carbonyl]benzoate (PubChem CID 155429173) has the molecular formula C36H25F8NO6 and a molecular weight of 719.58 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 2-[9-ethyl-6-[2-(2,2,3,3-tetrafluoropropoxycarbonyl)benzoyl]carbazole-3-carbonyl]benzoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 2-[9-ethyl-6-[2-(2,2,3,3-tetrafluoropropoxycarbonyl)benzoyl]carbazole-3-carbonyl]benzoate
PubChem CID155429173
Molecular FormulaC36H25F8NO6
Molecular Weight719.58 g/mol
Exact Mass719.16
IUPAC Name2,2,3,3-tetrafluoropropyl 2-[9-ethyl-6-[2-(2,2,3,3-tetrafluoropropoxycarbonyl)benzoyl]carbazole-3-carbonyl]benzoate
SMILESCCn1c2ccc(C(=O)c3ccccc3C(=O)OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3ccccc3C(=O)OCC(F)(F)C(F)F)ccc21
InChIInChI=1S/C36H25F8NO6/c1-2-45-27-13-11-19(29(46)21-7-3-5-9-23(21)31(48)50-17-35(41,42)33(37)38)15-25(27)26-16-20(12-14-28(26)45)30(47)22-8-4-6-10-24(22)32(49)51-18-36(43,44)34(39)40/h3-16,33-34H,2,17-18H2,1H3
InChIKeyWGUGLVUTJTVRGV-UHFFFAOYSA-N
XLogP8.39
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.58
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 2-[9-ethyl-6-[2-(2,2,3,3-tetrafluoropropoxycarbonyl)benzoyl]carbazole-3-carbonyl]benzoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 2-[9-ethyl-6-[2-(2,2,3,3-tetrafluoropropoxycarbonyl)benzoyl]carbazole-3-carbonyl]benzoate (CID 155429173) is 2,2,3,3-tetrafluoropropyl 2-[9-ethyl-6-[2-(2,2,3,3-tetrafluoropropoxycarbonyl)benzoyl]carbazole-3-carbonyl]benzoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 2-[9-ethyl-6-[2-(2,2,3,3-tetrafluoropropoxycarbonyl)benzoyl]carbazole-3-carbonyl]benzoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 2-[9-ethyl-6-[2-(2,2,3,3-tetrafluoropropoxycarbonyl)benzoyl]carbazole-3-carbonyl]benzoate is CCn1c2ccc(C(=O)c3ccccc3C(=O)OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3ccccc3C(=O)OCC(F)(F)C(F)F)ccc21.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 2-[9-ethyl-6-[2-(2,2,3,3-tetrafluoropropoxycarbonyl)benzoyl]carbazole-3-carbonyl]benzoate?
The InChIKey is WGUGLVUTJTVRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F8NO6/c1-2-45-27-13-11-19(29(46)21-7-3-5-9-23(21)31(48)50-17-35(41,42)33(37)38)15-25(27)26-16-20(12-14-28(26)45)30(47)22-8-4-6-10-24(22)32(49)51-18-36(43,44)34(39)40/h3-16,33-34H,2,17-18H2,1H3.
What are the key properties of 2,2,3,3-tetrafluoropropyl 2-[9-ethyl-6-[2-(2,2,3,3-tetrafluoropropoxycarbonyl)benzoyl]carbazole-3-carbonyl]benzoate?
2,2,3,3-tetrafluoropropyl 2-[9-ethyl-6-[2-(2,2,3,3-tetrafluoropropoxycarbonyl)benzoyl]carbazole-3-carbonyl]benzoate has a molecular weight of 719.58 g/mol, XLogP of 8.39, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 2-[9-ethyl-6-[2-(2,2,3,3-tetrafluoropropoxycarbonyl)benzoyl]carbazole-3-carbonyl]benzoate is sourced from PubChem (CID 155429173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).