CID 88594280

C16BF12 — CID 88594280

IUPAC—
SMILESFc1c(F)c(F)c([B]c2c(F)c(F)c3c(F)c(F)c(F)c(F)c3c2F)c(F)c1F
InChIInChI=1S/C16BF12/c18-5-1-2(8(21)13(26)12(25)7(1)20)6(19)9(22)3(5)17-4-10(23)14(27)16(29)15(28)11(4)24
InChIKeyMBVDGEDSDKHEAM-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.16
Rot. Bonds2

About CID 88594280

CID 88594280 (PubChem CID 88594280) has the molecular formula C16BF12 and a molecular weight of 430.96 g/mol.

Molecular Properties

Compound NameCID 88594280
PubChem CID88594280
Molecular FormulaC16BF12
Molecular Weight430.96 g/mol
Exact Mass430.99
IUPAC Name—
SMILESFc1c(F)c(F)c([B]c2c(F)c(F)c3c(F)c(F)c(F)c(F)c3c2F)c(F)c1F
InChIInChI=1S/C16BF12/c18-5-1-2(8(21)13(26)12(25)7(1)20)6(19)9(22)3(5)17-4-10(23)14(27)16(29)15(28)11(4)24
InChIKeyMBVDGEDSDKHEAM-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.16
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 88594280?
The IUPAC name of CID 88594280 (CID 88594280) is not available.
What is the SMILES notation for CID 88594280?
The canonical SMILES for CID 88594280 is Fc1c(F)c(F)c([B]c2c(F)c(F)c3c(F)c(F)c(F)c(F)c3c2F)c(F)c1F.
What is the InChIKey of CID 88594280?
The InChIKey is MBVDGEDSDKHEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16BF12/c18-5-1-2(8(21)13(26)12(25)7(1)20)6(19)9(22)3(5)17-4-10(23)14(27)16(29)15(28)11(4)24.
What are the key properties of CID 88594280?
CID 88594280 has a molecular weight of 430.96 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88594280 is sourced from PubChem (CID 88594280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).