CID 11715064

C44H32BF24N3Ni+ — CID 11715064

IUPAC—
SMILESCC#N.CC1=C(C)N(C)[C]N1C.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].[Ni+2]
InChIInChI=1S/C32H12BF24.C7H12N2.C3H5.C2H3N.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;1-6-7(2)9(4)5-8(6)3;1-3-2;1-2-3;/h1-12H;1-4H3;3H,1-2H2;1H3;/q-1;;;;+2
InChIKeyNDBMMJHZQPOVDP-UHFFFAOYSA-N
MW1128.22 g/mol
LogP13.71
Rot. Bonds4

About CID 11715064

CID 11715064 (PubChem CID 11715064) has the molecular formula C44H32BF24N3Ni+ and a molecular weight of 1128.22 g/mol.

Molecular Properties

Compound NameCID 11715064
PubChem CID11715064
Molecular FormulaC44H32BF24N3Ni+
Molecular Weight1128.22 g/mol
Exact Mass1127.17
IUPAC Name—
SMILESCC#N.CC1=C(C)N(C)[C]N1C.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].[Ni+2]
InChIInChI=1S/C32H12BF24.C7H12N2.C3H5.C2H3N.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;1-6-7(2)9(4)5-8(6)3;1-3-2;1-2-3;/h1-12H;1-4H3;3H,1-2H2;1H3;/q-1;;;;+2
InChIKeyNDBMMJHZQPOVDP-UHFFFAOYSA-N
XLogP13.71
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.22
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11715064?
The IUPAC name of CID 11715064 (CID 11715064) is not available.
What is the SMILES notation for CID 11715064?
The canonical SMILES for CID 11715064 is CC#N.CC1=C(C)N(C)[C]N1C.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].[Ni+2].
What is the InChIKey of CID 11715064?
The InChIKey is NDBMMJHZQPOVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C7H12N2.C3H5.C2H3N.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;1-6-7(2)9(4)5-8(6)3;1-3-2;1-2-3;/h1-12H;1-4H3;3H,1-2H2;1H3;/q-1;;;;+2.
What are the key properties of CID 11715064?
CID 11715064 has a molecular weight of 1128.22 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11715064 is sourced from PubChem (CID 11715064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).