[(6E)-6-isocyanoimino-2,8-bis(3,4,5-trifluorophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide

C34H12F6N4 — CID 58509799

IUPAC[(6E)-6-isocyanoimino-2,8-bis(3,4,5-trifluorophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3cc(F)c(F)c(F)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cc(F)c(F)c(F)c5)ccc4c3cc12
InChIInChI=1S/C34H12F6N4/c1-42-44-34-24-7-16(18-10-29(37)32(40)30(38)11-18)3-5-20(24)22-12-25-21(13-26(22)34)19-4-2-15(6-23(19)33(25)43-14-41)17-8-27(35)31(39)28(36)9-17/h2-13H/b43-33+,44-34+
InChIKeyFUMJSZQXWHJUQD-WRFCJWBBSA-N
MW590.49 g/mol
LogP8.46
Rot. Bonds2

About [(6E)-6-isocyanoimino-2,8-bis(3,4,5-trifluorophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide

[(6E)-6-isocyanoimino-2,8-bis(3,4,5-trifluorophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 58509799) has the molecular formula C34H12F6N4 and a molecular weight of 590.49 g/mol. Its IUPAC name is [(6E)-6-isocyanoimino-2,8-bis(3,4,5-trifluorophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[(6E)-6-isocyanoimino-2,8-bis(3,4,5-trifluorophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID58509799
Molecular FormulaC34H12F6N4
Molecular Weight590.49 g/mol
Exact Mass590.10
IUPAC Name[(6E)-6-isocyanoimino-2,8-bis(3,4,5-trifluorophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3cc(F)c(F)c(F)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cc(F)c(F)c(F)c5)ccc4c3cc12
InChIInChI=1S/C34H12F6N4/c1-42-44-34-24-7-16(18-10-29(37)32(40)30(38)11-18)3-5-20(24)22-12-25-21(13-26(22)34)19-4-2-15(6-23(19)33(25)43-14-41)17-8-27(35)31(39)28(36)9-17/h2-13H/b43-33+,44-34+
InChIKeyFUMJSZQXWHJUQD-WRFCJWBBSA-N
XLogP8.46
TPSA52.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.49
LogP ≤ 58.46
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(6E)-6-isocyanoimino-2,8-bis(3,4,5-trifluorophenyl)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

Frequently Asked Questions

What is the IUPAC name of [(6E)-6-isocyanoimino-2,8-bis(3,4,5-trifluorophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [(6E)-6-isocyanoimino-2,8-bis(3,4,5-trifluorophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 58509799) is [(6E)-6-isocyanoimino-2,8-bis(3,4,5-trifluorophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [(6E)-6-isocyanoimino-2,8-bis(3,4,5-trifluorophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [(6E)-6-isocyanoimino-2,8-bis(3,4,5-trifluorophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(-c3cc(F)c(F)c(F)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cc(F)c(F)c(F)c5)ccc4c3cc12.
What is the InChIKey of [(6E)-6-isocyanoimino-2,8-bis(3,4,5-trifluorophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is FUMJSZQXWHJUQD-WRFCJWBBSA-N. The full InChI is InChI=1S/C34H12F6N4/c1-42-44-34-24-7-16(18-10-29(37)32(40)30(38)11-18)3-5-20(24)22-12-25-21(13-26(22)34)19-4-2-15(6-23(19)33(25)43-14-41)17-8-27(35)31(39)28(36)9-17/h2-13H/b43-33+,44-34+.
What are the key properties of [(6E)-6-isocyanoimino-2,8-bis(3,4,5-trifluorophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide?
[(6E)-6-isocyanoimino-2,8-bis(3,4,5-trifluorophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 590.49 g/mol, XLogP of 8.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-6-isocyanoimino-2,8-bis(3,4,5-trifluorophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 58509799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).