CID 11722197

C43H29BF24Ni+ — CID 11722197

IUPAC—
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[CH2][CH][CH2].[CH]1[CH]CC[CH][CH]CC1.[Ni+2]
InChIInChI=1S/C32H12BF24.C8H12.C3H5.Ni/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-4-6-8-7-5-3-1;1-3-2;/h1-12H;1-2,7-8H,3-6H2;3H,1-2H2;/q-1;;;+2
InChIKeyGPMWYCOGRMRMDZ-UHFFFAOYSA-N
MW1071.16 g/mol
LogP14.45
Rot. Bonds4

About CID 11722197

CID 11722197 (PubChem CID 11722197) has the molecular formula C43H29BF24Ni+ and a molecular weight of 1071.16 g/mol.

Molecular Properties

Compound NameCID 11722197
PubChem CID11722197
Molecular FormulaC43H29BF24Ni+
Molecular Weight1071.16 g/mol
Exact Mass1070.13
IUPAC Name—
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[CH2][CH][CH2].[CH]1[CH]CC[CH][CH]CC1.[Ni+2]
InChIInChI=1S/C32H12BF24.C8H12.C3H5.Ni/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-4-6-8-7-5-3-1;1-3-2;/h1-12H;1-2,7-8H,3-6H2;3H,1-2H2;/q-1;;;+2
InChIKeyGPMWYCOGRMRMDZ-UHFFFAOYSA-N
XLogP14.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.16
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
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tetrakis[3-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-5-(trifluoromethyl)phenyl]boranuide
CID 15648628

Frequently Asked Questions

What is the IUPAC name of CID 11722197?
The IUPAC name of CID 11722197 (CID 11722197) is not available.
What is the SMILES notation for CID 11722197?
The canonical SMILES for CID 11722197 is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[CH2][CH][CH2].[CH]1[CH]CC[CH][CH]CC1.[Ni+2].
What is the InChIKey of CID 11722197?
The InChIKey is GPMWYCOGRMRMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C8H12.C3H5.Ni/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-4-6-8-7-5-3-1;1-3-2;/h1-12H;1-2,7-8H,3-6H2;3H,1-2H2;/q-1;;;+2.
What are the key properties of CID 11722197?
CID 11722197 has a molecular weight of 1071.16 g/mol, XLogP of 14.45, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11722197 is sourced from PubChem (CID 11722197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).