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

C38H14F6N6 — CID 59156137

IUPAC(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis[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(F)(F)F)nc2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H14F6N6/c1-47-31(15-45)35-27-11-19(21-5-9-33(49-17-21)37(39,40)41)3-7-23(27)25-14-30-26(13-29(25)35)24-8-4-20(12-28(24)36(30)32(16-46)48-2)22-6-10-34(50-18-22)38(42,43)44/h3-14,17-18H/b35-31-,36-32+
InChIKeyRQCAKJHJTDBBRI-KDJHSEOYSA-N
MW668.56 g/mol
LogP10.21
Rot. Bonds2

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

(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile (PubChem CID 59156137) has the molecular formula C38H14F6N6 and a molecular weight of 668.56 g/mol. Its IUPAC name is (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
PubChem CID59156137
Molecular FormulaC38H14F6N6
Molecular Weight668.56 g/mol
Exact Mass668.12
IUPAC Name(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis[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(F)(F)F)nc2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H14F6N6/c1-47-31(15-45)35-27-11-19(21-5-9-33(49-17-21)37(39,40)41)3-7-23(27)25-14-30-26(13-29(25)35)24-8-4-20(12-28(24)36(30)32(16-46)48-2)22-6-10-34(50-18-22)38(42,43)44/h3-14,17-18H/b35-31-,36-32+
InChIKeyRQCAKJHJTDBBRI-KDJHSEOYSA-N
XLogP10.21
TPSA82.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.56
LogP ≤ 510.21
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'}

Analyze (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-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-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile (CID 59156137) is (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis[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]-2,8-bis[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis[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(F)(F)F)nc2)cc1/C3=C(/C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
The InChIKey is RQCAKJHJTDBBRI-KDJHSEOYSA-N. The full InChI is InChI=1S/C38H14F6N6/c1-47-31(15-45)35-27-11-19(21-5-9-33(49-17-21)37(39,40)41)3-7-23(27)25-14-30-26(13-29(25)35)24-8-4-20(12-28(24)36(30)32(16-46)48-2)22-6-10-34(50-18-22)38(42,43)44/h3-14,17-18H/b35-31-,36-32+.
What are the key properties of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile has a molecular weight of 668.56 g/mol, XLogP of 10.21, 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]-2,8-bis[6-(trifluoromethyl)-3-pyridinyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 59156137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).