fluoroboronic acid;isoquinoline

C108H96B6F6N12O12 — CID 172796468

IUPACfluoroboronic acid;isoquinoline
SMILESOB(O)F.OB(O)F.OB(O)F.OB(O)F.OB(O)F.OB(O)F.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1
InChIInChI=1S/12C9H7N.6BFH2O2/c12*1-2-4-9-7-10-6-5-8(9)3-1;6*2-1(3)4/h12*1-7H;6*3-4H
InChIKeyQGPVVBCTVKQJTC-UHFFFAOYSA-N
MW1932.89 g/mol
LogP20.37
Rot. Bonds

About fluoroboronic acid;isoquinoline

fluoroboronic acid;isoquinoline (PubChem CID 172796468) has the molecular formula C108H96B6F6N12O12 and a molecular weight of 1932.89 g/mol. Its IUPAC name is fluoroboronic acid;isoquinoline.

Molecular Properties

Compound Namefluoroboronic acid;isoquinoline
PubChem CID172796468
Molecular FormulaC108H96B6F6N12O12
Molecular Weight1932.89 g/mol
Exact Mass1932.77
IUPAC Namefluoroboronic acid;isoquinoline
SMILESOB(O)F.OB(O)F.OB(O)F.OB(O)F.OB(O)F.OB(O)F.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1
InChIInChI=1S/12C9H7N.6BFH2O2/c12*1-2-4-9-7-10-6-5-8(9)3-1;6*2-1(3)4/h12*1-7H;6*3-4H
InChIKeyQGPVVBCTVKQJTC-UHFFFAOYSA-N
XLogP20.37
TPSA397.44 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001932.89
LogP ≤ 520.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

hydroxylamine;isoquinoline
CID 158472415
isoquinoline;1,3,5-triazine
CID 175198893
ethane;isoquinoline;hydroiodide
CID 153349858
dichloroiron;isoquinoline
CID 157065360
acetic acid;isoquinoline
CID 66713221
isoquinoline;1,2,2-triphenylethenylbenzene
CID 159280629
fluoromethanesulfonic acid;isoquinoline
CID 161311899
isoquinoline;prop-1-ene
CID 142462490
but-2-enedioic acid;isoquinoline
CID 66628488
6-naphthalen-2-ylisoquinoline
CID 59724414
9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene
CID 91751532
1H-imidazole;isoquinoline
CID 67481109

Frequently Asked Questions

What is the IUPAC name of fluoroboronic acid;isoquinoline?
The IUPAC name of fluoroboronic acid;isoquinoline (CID 172796468) is fluoroboronic acid;isoquinoline.
What is the SMILES notation for fluoroboronic acid;isoquinoline?
The canonical SMILES for fluoroboronic acid;isoquinoline is OB(O)F.OB(O)F.OB(O)F.OB(O)F.OB(O)F.OB(O)F.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.
What is the InChIKey of fluoroboronic acid;isoquinoline?
The InChIKey is QGPVVBCTVKQJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/12C9H7N.6BFH2O2/c12*1-2-4-9-7-10-6-5-8(9)3-1;6*2-1(3)4/h12*1-7H;6*3-4H.
What are the key properties of fluoroboronic acid;isoquinoline?
fluoroboronic acid;isoquinoline has a molecular weight of 1932.89 g/mol, XLogP of 20.37, 0 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for fluoroboronic acid;isoquinoline is sourced from PubChem (CID 172796468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).