(2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile

C40H19F3N4O — CID 58509761

IUPAC(2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3cccc(OC(F)(F)F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2cccc(C)c2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C40H19F3N4O/c1-22-6-4-7-23(14-22)25-10-12-28-30-18-35-31(19-34(30)38(32(28)16-25)36(20-44)46-2)29-13-11-26(17-33(29)39(35)37(21-45)47-3)24-8-5-9-27(15-24)48-40(41,42)43/h4-19H,1H3/b38-36+,39-37-
InChIKeyOUPVLFZMAWRIFG-VAXAQTQESA-N
MW628.61 g/mol
LogP10.59
Rot. Bonds3

About (2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile (PubChem CID 58509761) has the molecular formula C40H19F3N4O and a molecular weight of 628.61 g/mol. Its IUPAC name is (2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
PubChem CID58509761
Molecular FormulaC40H19F3N4O
Molecular Weight628.61 g/mol
Exact Mass628.15
IUPAC Name(2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3cccc(OC(F)(F)F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2cccc(C)c2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C40H19F3N4O/c1-22-6-4-7-23(14-22)25-10-12-28-30-18-35-31(19-34(30)38(32(28)16-25)36(20-44)46-2)29-13-11-26(17-33(29)39(35)37(21-45)47-3)24-8-5-9-27(15-24)48-40(41,42)43/h4-19H,1H3/b38-36+,39-37-
InChIKeyOUPVLFZMAWRIFG-VAXAQTQESA-N
XLogP10.59
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.61
LogP ≤ 510.59
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-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile (CID 58509761) is (2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(-c3cccc(OC(F)(F)F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2cccc(C)c2)cc1/C3=C(/C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?
The InChIKey is OUPVLFZMAWRIFG-VAXAQTQESA-N. The full InChI is InChI=1S/C40H19F3N4O/c1-22-6-4-7-23(14-22)25-10-12-28-30-18-35-31(19-34(30)38(32(28)16-25)36(20-44)46-2)29-13-11-26(17-33(29)39(35)37(21-45)47-3)24-8-5-9-27(15-24)48-40(41,42)43/h4-19H,1H3/b38-36+,39-37-.
What are the key properties of (2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile has a molecular weight of 628.61 g/mol, XLogP of 10.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58509761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).