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

C29H12F4N4 — CID 58509775

IUPAC[(6E)-1,2,3,4-tetrafluoro-6-isocyanoimino-8-(3-methylphenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3cccc(C)c3)ccc2c2cc3/c(=N\C#N)c4c(F)c(F)c(F)c(F)c4c3cc12
InChIInChI=1S/C29H12F4N4/c1-13-4-3-5-14(8-13)15-6-7-16-17-10-21-18(11-20(17)28(37-35-2)19(16)9-15)22-23(29(21)36-12-34)25(31)27(33)26(32)24(22)30/h3-11H,1H3/b36-29+,37-28+
InChIKeyODOSGUGIYDGQMR-JNPBCREMSA-N
MW492.44 g/mol
LogP6.82
Rot. Bonds1

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

[(6E)-1,2,3,4-tetrafluoro-6-isocyanoimino-8-(3-methylphenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 58509775) has the molecular formula C29H12F4N4 and a molecular weight of 492.44 g/mol. Its IUPAC name is [(6E)-1,2,3,4-tetrafluoro-6-isocyanoimino-8-(3-methylphenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[(6E)-1,2,3,4-tetrafluoro-6-isocyanoimino-8-(3-methylphenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID58509775
Molecular FormulaC29H12F4N4
Molecular Weight492.44 g/mol
Exact Mass492.10
IUPAC Name[(6E)-1,2,3,4-tetrafluoro-6-isocyanoimino-8-(3-methylphenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3cccc(C)c3)ccc2c2cc3/c(=N\C#N)c4c(F)c(F)c(F)c(F)c4c3cc12
InChIInChI=1S/C29H12F4N4/c1-13-4-3-5-14(8-13)15-6-7-16-17-10-21-18(11-20(17)28(37-35-2)19(16)9-15)22-23(29(21)36-12-34)25(31)27(33)26(32)24(22)30/h3-11H,1H3/b36-29+,37-28+
InChIKeyODOSGUGIYDGQMR-JNPBCREMSA-N
XLogP6.82
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 ≤ 56.82
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_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(6E)-1,2,3,4-tetrafluoro-6-isocyanoimino-8-(3-methylphenyl)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)-1,2,3,4-tetrafluoro-6-isocyanoimino-8-(3-methylphenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [(6E)-1,2,3,4-tetrafluoro-6-isocyanoimino-8-(3-methylphenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 58509775) is [(6E)-1,2,3,4-tetrafluoro-6-isocyanoimino-8-(3-methylphenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [(6E)-1,2,3,4-tetrafluoro-6-isocyanoimino-8-(3-methylphenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [(6E)-1,2,3,4-tetrafluoro-6-isocyanoimino-8-(3-methylphenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(-c3cccc(C)c3)ccc2c2cc3/c(=N\C#N)c4c(F)c(F)c(F)c(F)c4c3cc12.
What is the InChIKey of [(6E)-1,2,3,4-tetrafluoro-6-isocyanoimino-8-(3-methylphenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is ODOSGUGIYDGQMR-JNPBCREMSA-N. The full InChI is InChI=1S/C29H12F4N4/c1-13-4-3-5-14(8-13)15-6-7-16-17-10-21-18(11-20(17)28(37-35-2)19(16)9-15)22-23(29(21)36-12-34)25(31)27(33)26(32)24(22)30/h3-11H,1H3/b36-29+,37-28+.
What are the key properties of [(6E)-1,2,3,4-tetrafluoro-6-isocyanoimino-8-(3-methylphenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide?
[(6E)-1,2,3,4-tetrafluoro-6-isocyanoimino-8-(3-methylphenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 492.44 g/mol, XLogP of 6.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-1,2,3,4-tetrafluoro-6-isocyanoimino-8-(3-methylphenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 58509775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).