CID 89127909

C21H14BF9 — CID 89127909

IUPAC—
SMILES[B]C(CC)(CCCC)c1c2c(F)c(F)c(F)c(F)c2c(F)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C21H14BF9/c1-3-5-6-21(22,4-2)11-7-9(15(26)19(30)17(28)13(7)24)12(23)10-8(11)14(25)18(29)20(31)16(10)27/h3-6H2,1-2H3
InChIKeyBYDJRSOHFYGFCU-UHFFFAOYSA-N
MW448.14 g/mol
LogP7.21
Rot. Bonds5

About CID 89127909

CID 89127909 (PubChem CID 89127909) has the molecular formula C21H14BF9 and a molecular weight of 448.14 g/mol.

Molecular Properties

Compound NameCID 89127909
PubChem CID89127909
Molecular FormulaC21H14BF9
Molecular Weight448.14 g/mol
Exact Mass448.10
IUPAC Name—
SMILES[B]C(CC)(CCCC)c1c2c(F)c(F)c(F)c(F)c2c(F)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C21H14BF9/c1-3-5-6-21(22,4-2)11-7-9(15(26)19(30)17(28)13(7)24)12(23)10-8(11)14(25)18(29)20(31)16(10)27/h3-6H2,1-2H3
InChIKeyBYDJRSOHFYGFCU-UHFFFAOYSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.14
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89127909?
The IUPAC name of CID 89127909 (CID 89127909) is not available.
What is the SMILES notation for CID 89127909?
The canonical SMILES for CID 89127909 is [B]C(CC)(CCCC)c1c2c(F)c(F)c(F)c(F)c2c(F)c2c(F)c(F)c(F)c(F)c12.
What is the InChIKey of CID 89127909?
The InChIKey is BYDJRSOHFYGFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BF9/c1-3-5-6-21(22,4-2)11-7-9(15(26)19(30)17(28)13(7)24)12(23)10-8(11)14(25)18(29)20(31)16(10)27/h3-6H2,1-2H3.
What are the key properties of CID 89127909?
CID 89127909 has a molecular weight of 448.14 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89127909 is sourced from PubChem (CID 89127909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).