(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile

C38H17F3N6 — CID 58509804

IUPAC(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)nc3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(C)nc2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H17F3N6/c1-20-4-5-23(18-46-20)21-6-9-25-27-14-32-28(15-31(27)36(29(25)12-21)33(16-42)44-2)26-10-7-22(13-30(26)37(32)34(17-43)45-3)24-8-11-35(47-19-24)38(39,40)41/h4-15,18-19H,1H3/b36-33+,37-34-
InChIKeyWBRAJUGJNTXOSF-KRIGZLOOSA-N
MW614.59 g/mol
LogP9.50
Rot. Bonds2

About (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile (PubChem CID 58509804) 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-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
PubChem CID58509804
Molecular FormulaC38H17F3N6
Molecular Weight614.59 g/mol
Exact Mass614.15
IUPAC Name(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)nc3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(C)nc2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H17F3N6/c1-20-4-5-23(18-46-20)21-6-9-25-27-14-32-28(15-31(27)36(29(25)12-21)33(16-42)44-2)26-10-7-22(13-30(26)37(32)34(17-43)45-3)24-8-11-35(47-19-24)38(39,40)41/h4-15,18-19H,1H3/b36-33+,37-34-
InChIKeyWBRAJUGJNTXOSF-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-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile (CID 58509804) is (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)nc3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(C)nc2)cc1/C3=C(/C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
The InChIKey is WBRAJUGJNTXOSF-KRIGZLOOSA-N. The full InChI is InChI=1S/C38H17F3N6/c1-20-4-5-23(18-46-20)21-6-9-25-27-14-32-28(15-31(27)36(29(25)12-21)33(16-42)44-2)26-10-7-22(13-30(26)37(32)34(17-43)45-3)24-8-11-35(47-19-24)38(39,40)41/h4-15,18-19H,1H3/b36-33+,37-34-.
What are the key properties of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-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-(6-methyl-3-pyridinyl)-2-[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58509804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).