(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile

C38H16F2N4 — CID 58518219

IUPAC(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)cc3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc(F)cc2)ccc1-3
InChIInChI=1S/C38H16F2N4/c1-43-35(19-41)37-31-15-23(21-3-9-25(39)10-4-21)7-13-27(31)29-17-30-28-14-8-24(22-5-11-26(40)12-6-22)16-32(28)38(36(20-42)44-2)34(30)18-33(29)37/h3-18H/b37-35-,38-36+
InChIKeyAGUXORNYGXZGSB-LYERXDRPSA-N
MW566.57 g/mol
LogP9.66
Rot. Bonds2

About (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile (PubChem CID 58518219) has the molecular formula C38H16F2N4 and a molecular weight of 566.57 g/mol. Its IUPAC name is (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
PubChem CID58518219
Molecular FormulaC38H16F2N4
Molecular Weight566.57 g/mol
Exact Mass566.13
IUPAC Name(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)cc3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc(F)cc2)ccc1-3
InChIInChI=1S/C38H16F2N4/c1-43-35(19-41)37-31-15-23(21-3-9-25(39)10-4-21)7-13-27(31)29-17-30-28-14-8-24(22-5-11-26(40)12-6-22)16-32(28)38(36(20-42)44-2)34(30)18-33(29)37/h3-18H/b37-35-,38-36+
InChIKeyAGUXORNYGXZGSB-LYERXDRPSA-N
XLogP9.66
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.57
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-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-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile (CID 58518219) is (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)cc3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc(F)cc2)ccc1-3.
What is the InChIKey of (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?
The InChIKey is AGUXORNYGXZGSB-LYERXDRPSA-N. The full InChI is InChI=1S/C38H16F2N4/c1-43-35(19-41)37-31-15-23(21-3-9-25(39)10-4-21)7-13-27(31)29-17-30-28-14-8-24(22-5-11-26(40)12-6-22)16-32(28)38(36(20-42)44-2)34(30)18-33(29)37/h3-18H/b37-35-,38-36+.
What are the key properties of (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile has a molecular weight of 566.57 g/mol, XLogP of 9.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58518219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).