[(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide

C36H17F5N4 — CID 58509772

IUPAC[(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3ccc(C)c(F)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)c(F)c5)ccc4c3cc12
InChIInChI=1S/C36H17F5N4/c1-18-3-4-21(13-32(18)37)20-6-9-24-26-15-29-25(16-30(26)35(45-43-2)28(24)12-20)23-8-5-19(11-27(23)34(29)44-17-42)22-7-10-31(33(38)14-22)36(39,40)41/h3-16H,1H3/b44-34+,45-35+
InChIKeyDJBRIKHZWQFAFC-JCHIOAAJSA-N
MW600.55 g/mol
LogP9.23
Rot. Bonds2

About [(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide

[(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 58509772) has the molecular formula C36H17F5N4 and a molecular weight of 600.55 g/mol. Its IUPAC name is [(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID58509772
Molecular FormulaC36H17F5N4
Molecular Weight600.55 g/mol
Exact Mass600.14
IUPAC Name[(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3ccc(C)c(F)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)c(F)c5)ccc4c3cc12
InChIInChI=1S/C36H17F5N4/c1-18-3-4-21(13-32(18)37)20-6-9-24-26-15-29-25(16-30(26)35(45-43-2)28(24)12-20)23-8-5-19(11-27(23)34(29)44-17-42)22-7-10-31(33(38)14-22)36(39,40)41/h3-16H,1H3/b44-34+,45-35+
InChIKeyDJBRIKHZWQFAFC-JCHIOAAJSA-N
XLogP9.23
TPSA52.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.55
LogP ≤ 59.23
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'}

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Frequently Asked Questions

What is the IUPAC name of [(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 58509772) is [(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(-c3ccc(C)c(F)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)c(F)c5)ccc4c3cc12.
What is the InChIKey of [(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is DJBRIKHZWQFAFC-JCHIOAAJSA-N. The full InChI is InChI=1S/C36H17F5N4/c1-18-3-4-21(13-32(18)37)20-6-9-24-26-15-29-25(16-30(26)35(45-43-2)28(24)12-20)23-8-5-19(11-27(23)34(29)44-17-42)22-7-10-31(33(38)14-22)36(39,40)41/h3-16H,1H3/b44-34+,45-35+.
What are the key properties of [(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
[(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 600.55 g/mol, XLogP of 9.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 58509772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).