trifluoromethyl (2Z)-2-cyano-2-[(12Z)-12-[1-cyano-2-oxo-2-(trifluoromethoxy)ethylidene]indeno[1,2-c]fluoren-7-ylidene]acetate

C28H10F6N2O4 — CID 142501700

IUPACtrifluoromethyl (2Z)-2-cyano-2-[(12Z)-12-[1-cyano-2-oxo-2-(trifluoromethoxy)ethylidene]indeno[1,2-c]fluoren-7-ylidene]acetate
SMILESN#C/C(C(=O)OC(F)(F)F)=C1\c2ccccc2-c2c1ccc1c2/C(=C(/C#N)C(=O)OC(F)(F)F)c2ccccc2-1
InChIInChI=1S/C28H10F6N2O4/c29-27(30,31)39-25(37)19(11-35)21-15-7-3-4-8-16(15)22-18(21)10-9-17-13-5-1-2-6-14(13)23(24(17)22)20(12-36)26(38)40-28(32,33)34/h1-10H/b21-19-,23-20-
InChIKeyCBBKHRIJPOPTHJ-XNMGEWHASA-N
MW552.39 g/mol
LogP6.42
Rot. Bonds2

About trifluoromethyl (2Z)-2-cyano-2-[(12Z)-12-[1-cyano-2-oxo-2-(trifluoromethoxy)ethylidene]indeno[1,2-c]fluoren-7-ylidene]acetate

trifluoromethyl (2Z)-2-cyano-2-[(12Z)-12-[1-cyano-2-oxo-2-(trifluoromethoxy)ethylidene]indeno[1,2-c]fluoren-7-ylidene]acetate (PubChem CID 142501700) has the molecular formula C28H10F6N2O4 and a molecular weight of 552.39 g/mol. Its IUPAC name is trifluoromethyl (2Z)-2-cyano-2-[(12Z)-12-[1-cyano-2-oxo-2-(trifluoromethoxy)ethylidene]indeno[1,2-c]fluoren-7-ylidene]acetate.

Molecular Properties

Compound Nametrifluoromethyl (2Z)-2-cyano-2-[(12Z)-12-[1-cyano-2-oxo-2-(trifluoromethoxy)ethylidene]indeno[1,2-c]fluoren-7-ylidene]acetate
PubChem CID142501700
Molecular FormulaC28H10F6N2O4
Molecular Weight552.39 g/mol
Exact Mass552.05
IUPAC Nametrifluoromethyl (2Z)-2-cyano-2-[(12Z)-12-[1-cyano-2-oxo-2-(trifluoromethoxy)ethylidene]indeno[1,2-c]fluoren-7-ylidene]acetate
SMILESN#C/C(C(=O)OC(F)(F)F)=C1\c2ccccc2-c2c1ccc1c2/C(=C(/C#N)C(=O)OC(F)(F)F)c2ccccc2-1
InChIInChI=1S/C28H10F6N2O4/c29-27(30,31)39-25(37)19(11-35)21-15-7-3-4-8-16(15)22-18(21)10-9-17-13-5-1-2-6-14(13)23(24(17)22)20(12-36)26(38)40-28(32,33)34/h1-10H/b21-19-,23-20-
InChIKeyCBBKHRIJPOPTHJ-XNMGEWHASA-N
XLogP6.42
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.39
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl (2Z)-2-cyano-2-[(12Z)-12-[1-cyano-2-oxo-2-(trifluoromethoxy)ethylidene]indeno[1,2-c]fluoren-7-ylidene]acetate?
The IUPAC name of trifluoromethyl (2Z)-2-cyano-2-[(12Z)-12-[1-cyano-2-oxo-2-(trifluoromethoxy)ethylidene]indeno[1,2-c]fluoren-7-ylidene]acetate (CID 142501700) is trifluoromethyl (2Z)-2-cyano-2-[(12Z)-12-[1-cyano-2-oxo-2-(trifluoromethoxy)ethylidene]indeno[1,2-c]fluoren-7-ylidene]acetate.
What is the SMILES notation for trifluoromethyl (2Z)-2-cyano-2-[(12Z)-12-[1-cyano-2-oxo-2-(trifluoromethoxy)ethylidene]indeno[1,2-c]fluoren-7-ylidene]acetate?
The canonical SMILES for trifluoromethyl (2Z)-2-cyano-2-[(12Z)-12-[1-cyano-2-oxo-2-(trifluoromethoxy)ethylidene]indeno[1,2-c]fluoren-7-ylidene]acetate is N#C/C(C(=O)OC(F)(F)F)=C1\c2ccccc2-c2c1ccc1c2/C(=C(/C#N)C(=O)OC(F)(F)F)c2ccccc2-1.
What is the InChIKey of trifluoromethyl (2Z)-2-cyano-2-[(12Z)-12-[1-cyano-2-oxo-2-(trifluoromethoxy)ethylidene]indeno[1,2-c]fluoren-7-ylidene]acetate?
The InChIKey is CBBKHRIJPOPTHJ-XNMGEWHASA-N. The full InChI is InChI=1S/C28H10F6N2O4/c29-27(30,31)39-25(37)19(11-35)21-15-7-3-4-8-16(15)22-18(21)10-9-17-13-5-1-2-6-14(13)23(24(17)22)20(12-36)26(38)40-28(32,33)34/h1-10H/b21-19-,23-20-.
What are the key properties of trifluoromethyl (2Z)-2-cyano-2-[(12Z)-12-[1-cyano-2-oxo-2-(trifluoromethoxy)ethylidene]indeno[1,2-c]fluoren-7-ylidene]acetate?
trifluoromethyl (2Z)-2-cyano-2-[(12Z)-12-[1-cyano-2-oxo-2-(trifluoromethoxy)ethylidene]indeno[1,2-c]fluoren-7-ylidene]acetate has a molecular weight of 552.39 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl (2Z)-2-cyano-2-[(12Z)-12-[1-cyano-2-oxo-2-(trifluoromethoxy)ethylidene]indeno[1,2-c]fluoren-7-ylidene]acetate is sourced from PubChem (CID 142501700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).