(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile

C32H13F3N4O — CID 58518245

IUPAC(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\c2cc(C)ccc2-c2cc3cc4c(cc3cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)ccc1-4
InChIInChI=1S/C32H13F3N4O/c1-16-4-6-20-22-9-17-10-23-21-7-5-19(40-32(33,34)35)13-27(21)31(29(15-37)39-3)26(23)12-18(17)11-25(22)30(24(20)8-16)28(14-36)38-2/h4-13H,1H3/b30-28+,31-29+
InChIKeyVATCMJWJLYOKNW-FUEWEDNTSA-N
MW526.48 g/mol
LogP8.41
Rot. Bonds1

About (2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile

(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile (PubChem CID 58518245) has the molecular formula C32H13F3N4O and a molecular weight of 526.48 g/mol. Its IUPAC name is (2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile
PubChem CID58518245
Molecular FormulaC32H13F3N4O
Molecular Weight526.48 g/mol
Exact Mass526.10
IUPAC Name(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\c2cc(C)ccc2-c2cc3cc4c(cc3cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)ccc1-4
InChIInChI=1S/C32H13F3N4O/c1-16-4-6-20-22-9-17-10-23-21-7-5-19(40-32(33,34)35)13-27(21)31(29(15-37)39-3)26(23)12-18(17)11-25(22)30(24(20)8-16)28(14-36)38-2/h4-13H,1H3/b30-28+,31-29+
InChIKeyVATCMJWJLYOKNW-FUEWEDNTSA-N
XLogP8.41
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile (CID 58518245) is (2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\c2cc(C)ccc2-c2cc3cc4c(cc3cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)ccc1-4.
What is the InChIKey of (2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile?
The InChIKey is VATCMJWJLYOKNW-FUEWEDNTSA-N. The full InChI is InChI=1S/C32H13F3N4O/c1-16-4-6-20-22-9-17-10-23-21-7-5-19(40-32(33,34)35)13-27(21)31(29(15-37)39-3)26(23)12-18(17)11-25(22)30(24(20)8-16)28(14-36)38-2/h4-13H,1H3/b30-28+,31-29+.
What are the key properties of (2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile?
(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile has a molecular weight of 526.48 g/mol, XLogP of 8.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58518245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).