(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(2-methyl-4-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile

C38H17F3N6 — CID 58509849

IUPAC(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(2-methyl-4-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccnc(C(F)(F)F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccnc(C)c2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H17F3N6/c1-20-12-23(8-10-46-20)21-4-6-25-27-16-32-28(17-31(27)36(29(25)13-21)33(18-42)44-2)26-7-5-22(14-30(26)37(32)34(19-43)45-3)24-9-11-47-35(15-24)38(39,40)41/h4-17H,1H3/b36-33+,37-34-
InChIKeyXANUEGMNMUHVHX-KRIGZLOOSA-N
MW614.59 g/mol
LogP9.50
Rot. Bonds2

About (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(2-methyl-4-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(2-methyl-4-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile (PubChem CID 58509849) has the molecular formula C38H17F3N6 and a molecular weight of 614.59 g/mol. Its IUPAC name is (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(2-methyl-4-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(2-methyl-4-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
PubChem CID58509849
Molecular FormulaC38H17F3N6
Molecular Weight614.59 g/mol
Exact Mass614.15
IUPAC Name(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(2-methyl-4-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccnc(C(F)(F)F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccnc(C)c2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H17F3N6/c1-20-12-23(8-10-46-20)21-4-6-25-27-16-32-28(17-31(27)36(29(25)13-21)33(18-42)44-2)26-7-5-22(14-30(26)37(32)34(19-43)45-3)24-9-11-47-35(15-24)38(39,40)41/h4-17H,1H3/b36-33+,37-34-
InChIKeyXANUEGMNMUHVHX-KRIGZLOOSA-N
XLogP9.50
TPSA82.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(2-methyl-4-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(2-methyl-4-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile (CID 58509849) is (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(2-methyl-4-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(2-methyl-4-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(2-methyl-4-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccnc(C(F)(F)F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccnc(C)c2)cc1/C3=C(/C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(2-methyl-4-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
The InChIKey is XANUEGMNMUHVHX-KRIGZLOOSA-N. The full InChI is InChI=1S/C38H17F3N6/c1-20-12-23(8-10-46-20)21-4-6-25-27-16-32-28(17-31(27)36(29(25)13-21)33(18-42)44-2)26-7-5-22(14-30(26)37(32)34(19-43)45-3)24-9-11-47-35(15-24)38(39,40)41/h4-17H,1H3/b36-33+,37-34-.
What are the key properties of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(2-methyl-4-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(2-methyl-4-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile has a molecular weight of 614.59 g/mol, XLogP of 9.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(2-methyl-4-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58509849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).