CID 11251710

C48H26BF15N2Zr+2 — CID 11251710

IUPAC—
SMILESCC1=C([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)/C1=C(\C)C(=[N-])c1ccccc1.N#Cc1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4]
InChIInChI=1S/C31H11BF15N.C7H5N.2C5H5.Zr/c1-8-11(9(2)31(48)10-6-4-3-5-7-10)12(8)32(13-16(33)22(39)28(45)23(40)17(13)34,14-18(35)24(41)29(46)25(42)19(14)36)15-20(37)26(43)30(47)27(44)21(15)38;8-6-7-4-2-1-3-5-7;2*1-2-4-5-3-1;/h3-7H,1-2H3;1-5H;2*1-5H;/q-2;;;;+4/b11-9+;;;;
InChIKeyVDASPJXLBZBMIK-ARLMWRGNSA-N
MW1017.76 g/mol
LogP11.09
Rot. Bonds6

About CID 11251710

CID 11251710 (PubChem CID 11251710) has the molecular formula C48H26BF15N2Zr+2 and a molecular weight of 1017.76 g/mol.

Molecular Properties

Compound NameCID 11251710
PubChem CID11251710
Molecular FormulaC48H26BF15N2Zr+2
Molecular Weight1017.76 g/mol
Exact Mass1016.10
IUPAC Name—
SMILESCC1=C([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)/C1=C(\C)C(=[N-])c1ccccc1.N#Cc1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4]
InChIInChI=1S/C31H11BF15N.C7H5N.2C5H5.Zr/c1-8-11(9(2)31(48)10-6-4-3-5-7-10)12(8)32(13-16(33)22(39)28(45)23(40)17(13)34,14-18(35)24(41)29(46)25(42)19(14)36)15-20(37)26(43)30(47)27(44)21(15)38;8-6-7-4-2-1-3-5-7;2*1-2-4-5-3-1;/h3-7H,1-2H3;1-5H;2*1-5H;/q-2;;;;+4/b11-9+;;;;
InChIKeyVDASPJXLBZBMIK-ARLMWRGNSA-N
XLogP11.09
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.76
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 11251710?
The IUPAC name of CID 11251710 (CID 11251710) is not available.
What is the SMILES notation for CID 11251710?
The canonical SMILES for CID 11251710 is CC1=C([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)/C1=C(\C)C(=[N-])c1ccccc1.N#Cc1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4].
What is the InChIKey of CID 11251710?
The InChIKey is VDASPJXLBZBMIK-ARLMWRGNSA-N. The full InChI is InChI=1S/C31H11BF15N.C7H5N.2C5H5.Zr/c1-8-11(9(2)31(48)10-6-4-3-5-7-10)12(8)32(13-16(33)22(39)28(45)23(40)17(13)34,14-18(35)24(41)29(46)25(42)19(14)36)15-20(37)26(43)30(47)27(44)21(15)38;8-6-7-4-2-1-3-5-7;2*1-2-4-5-3-1;/h3-7H,1-2H3;1-5H;2*1-5H;/q-2;;;;+4/b11-9+;;;;.
What are the key properties of CID 11251710?
CID 11251710 has a molecular weight of 1017.76 g/mol, XLogP of 11.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11251710 is sourced from PubChem (CID 11251710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).