[(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide

C22H2F8N4 — CID 58509779

IUPAC[(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1/c2cc3c(cc2c2c(F)c(F)c(F)c(F)c12)/c(=N\C#N)c1c(F)c(F)c(F)c(F)c13
InChIInChI=1S/C22H2F8N4/c1-32-34-22-8-3-5-7(2-6(8)10-12(22)16(26)20(30)18(28)14(10)24)21(33-4-31)11-9(5)13(23)17(27)19(29)15(11)25/h2-3H/b33-21+,34-22-
InChIKeyVWOYEXZNVCBMJA-WNSQVWEDSA-N
MW474.27 g/mol
LogP5.40
Rot. Bonds

About [(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide

[(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 58509779) has the molecular formula C22H2F8N4 and a molecular weight of 474.27 g/mol. Its IUPAC name is [(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID58509779
Molecular FormulaC22H2F8N4
Molecular Weight474.27 g/mol
Exact Mass474.02
IUPAC Name[(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1/c2cc3c(cc2c2c(F)c(F)c(F)c(F)c12)/c(=N\C#N)c1c(F)c(F)c(F)c(F)c13
InChIInChI=1S/C22H2F8N4/c1-32-34-22-8-3-5-7(2-6(8)10-12(22)16(26)20(30)18(28)14(10)24)21(33-4-31)11-9(5)13(23)17(27)19(29)15(11)25/h2-3H/b33-21+,34-22-
InChIKeyVWOYEXZNVCBMJA-WNSQVWEDSA-N
XLogP5.40
TPSA52.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.27
LogP ≤ 55.40
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'}

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Frequently Asked Questions

What is the IUPAC name of [(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 58509779) is [(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]/N=c1/c2cc3c(cc2c2c(F)c(F)c(F)c(F)c12)/c(=N\C#N)c1c(F)c(F)c(F)c(F)c13.
What is the InChIKey of [(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is VWOYEXZNVCBMJA-WNSQVWEDSA-N. The full InChI is InChI=1S/C22H2F8N4/c1-32-34-22-8-3-5-7(2-6(8)10-12(22)16(26)20(30)18(28)14(10)24)21(33-4-31)11-9(5)13(23)17(27)19(29)15(11)25/h2-3H/b33-21+,34-22-.
What are the key properties of [(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
[(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 474.27 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z)-1,2,3,4,7,8,9,10-octafluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 58509779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).