[2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide

C29H12F4N4 — CID 91363734

IUPAC[2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES[C-]#[N+]N=c1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2c2cc3/c(=N/C#N)c4cc(F)ccc4c3cc12
InChIInChI=1S/C29H12F4N4/c1-35-37-28-23-10-16(15-2-5-17(6-3-15)29(31,32)33)4-8-19(23)22-12-25-21(13-26(22)28)20-9-7-18(30)11-24(20)27(25)36-14-34/h2-13H/b36-27+,37-28?
InChIKeyTWXSVFRSLHOUTO-SUVYZVAJSA-N
MW492.44 g/mol
LogP7.12
Rot. Bonds1

About [2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide

[2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 91363734) has the molecular formula C29H12F4N4 and a molecular weight of 492.44 g/mol. Its IUPAC name is [2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID91363734
Molecular FormulaC29H12F4N4
Molecular Weight492.44 g/mol
Exact Mass492.10
IUPAC Name[2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES[C-]#[N+]N=c1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2c2cc3/c(=N/C#N)c4cc(F)ccc4c3cc12
InChIInChI=1S/C29H12F4N4/c1-35-37-28-23-10-16(15-2-5-17(6-3-15)29(31,32)33)4-8-19(23)22-12-25-21(13-26(22)28)20-9-7-18(30)11-24(20)27(25)36-14-34/h2-13H/b36-27+,37-28?
InChIKeyTWXSVFRSLHOUTO-SUVYZVAJSA-N
XLogP7.12
TPSA52.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 91155803
[(6Z)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123831706
[(6E)-2,8-difluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123582649
[6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 90740041
[(6Z)-6-isocyanoimino-2,8-bis[4-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123218612
[(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123966900
[6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 162567490
[(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 58509801
[(6Z)-2-(4-cyanophenyl)-6-isocyanoimino-8-(4-isocyanophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123516819
[10-cyanoimino-2,8-bis(trifluoromethyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide
CID 90206169
[(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(3-fluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 172966928
10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine
CID 58518254

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 91363734) is [2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]N=c1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2c2cc3/c(=N/C#N)c4cc(F)ccc4c3cc12.
What is the InChIKey of [2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is TWXSVFRSLHOUTO-SUVYZVAJSA-N. The full InChI is InChI=1S/C29H12F4N4/c1-35-37-28-23-10-16(15-2-5-17(6-3-15)29(31,32)33)4-8-19(23)22-12-25-21(13-26(22)28)20-9-7-18(30)11-24(20)27(25)36-14-34/h2-13H/b36-27+,37-28?.
What are the key properties of [2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
[2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 492.44 g/mol, XLogP of 7.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 91363734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).