(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile

C32H13F3N4O — CID 58518259

IUPAC(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(OC(F)(F)F)ccc2-c2c1ccc1c3c(ccc21)/C(=C(\C#N)[N+]#[C-])c1cc(C)ccc1-3
InChIInChI=1S/C32H13F3N4O/c1-16-4-6-20-24(12-16)30(26(14-36)38-2)22-10-8-19-18(28(20)22)9-11-23-29(19)21-7-5-17(40-32(33,34)35)13-25(21)31(23)27(15-37)39-3/h4-13H,1H3/b30-26-,31-27+
InChIKeyOZXBUUYHRCJYAU-JTOFGPGKSA-N
MW526.48 g/mol
LogP8.41
Rot. Bonds1

About (2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile

(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile (PubChem CID 58518259) has the molecular formula C32H13F3N4O and a molecular weight of 526.48 g/mol. Its IUPAC name is (2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile
PubChem CID58518259
Molecular FormulaC32H13F3N4O
Molecular Weight526.48 g/mol
Exact Mass526.10
IUPAC Name(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(OC(F)(F)F)ccc2-c2c1ccc1c3c(ccc21)/C(=C(\C#N)[N+]#[C-])c1cc(C)ccc1-3
InChIInChI=1S/C32H13F3N4O/c1-16-4-6-20-24(12-16)30(26(14-36)38-2)22-10-8-19-18(28(20)22)9-11-23-29(19)21-7-5-17(40-32(33,34)35)13-25(21)31(23)27(15-37)39-3/h4-13H,1H3/b30-26-,31-27+
InChIKeyOZXBUUYHRCJYAU-JTOFGPGKSA-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'}

Analyze (2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile (CID 58518259) is (2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(OC(F)(F)F)ccc2-c2c1ccc1c3c(ccc21)/C(=C(\C#N)[N+]#[C-])c1cc(C)ccc1-3.
What is the InChIKey of (2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile?
The InChIKey is OZXBUUYHRCJYAU-JTOFGPGKSA-N. The full InChI is InChI=1S/C32H13F3N4O/c1-16-4-6-20-24(12-16)30(26(14-36)38-2)22-10-8-19-18(28(20)22)9-11-23-29(19)21-7-5-17(40-32(33,34)35)13-25(21)31(23)27(15-37)39-3/h4-13H,1H3/b30-26-,31-27+.
What are the key properties of (2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile?
(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-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-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58518259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).