CID 24740586

C62H56BF24IrNOP- — CID 24740586

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.[CH]1[CH]CC[CH][CH]CC1.[Ir].c1ccc([C@H]2COC(CP(C3CCCCC3)C3CCCCC3)=N2)cc1
InChIInChI=1S/C32H12BF24.C22H32NOP.C8H12.Ir/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;1-4-10-18(11-5-1)21-16-24-22(23-21)17-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-2-4-6-8-7-5-3-1;/h1-12H;1,4-5,10-11,19-21H,2-3,6-9,12-17H2;1-2,7-8H,3-6H2;/q-1;;;/t;21-;;/m.1../s1
InChIKeyQFKSFBFMOLFZDI-RCDJZIPNSA-N
MW1521.09 g/mol
LogP19.89
Rot. Bonds9

About CID 24740586

CID 24740586 (PubChem CID 24740586) has the molecular formula C62H56BF24IrNOP- and a molecular weight of 1521.09 g/mol.

Molecular Properties

Compound NameCID 24740586
PubChem CID24740586
Molecular FormulaC62H56BF24IrNOP-
Molecular Weight1521.09 g/mol
Exact Mass1521.34
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.[CH]1[CH]CC[CH][CH]CC1.[Ir].c1ccc([C@H]2COC(CP(C3CCCCC3)C3CCCCC3)=N2)cc1
InChIInChI=1S/C32H12BF24.C22H32NOP.C8H12.Ir/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;1-4-10-18(11-5-1)21-16-24-22(23-21)17-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-2-4-6-8-7-5-3-1;/h1-12H;1,4-5,10-11,19-21H,2-3,6-9,12-17H2;1-2,7-8H,3-6H2;/q-1;;;/t;21-;;/m.1../s1
InChIKeyQFKSFBFMOLFZDI-RCDJZIPNSA-N
XLogP19.89
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001521.09
LogP ≤ 519.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 24740586?
The IUPAC name of CID 24740586 (CID 24740586) is not available.
What is the SMILES notation for CID 24740586?
The canonical SMILES for CID 24740586 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.[CH]1[CH]CC[CH][CH]CC1.[Ir].c1ccc([C@H]2COC(CP(C3CCCCC3)C3CCCCC3)=N2)cc1.
What is the InChIKey of CID 24740586?
The InChIKey is QFKSFBFMOLFZDI-RCDJZIPNSA-N. The full InChI is InChI=1S/C32H12BF24.C22H32NOP.C8H12.Ir/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;1-4-10-18(11-5-1)21-16-24-22(23-21)17-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-2-4-6-8-7-5-3-1;/h1-12H;1,4-5,10-11,19-21H,2-3,6-9,12-17H2;1-2,7-8H,3-6H2;/q-1;;;/t;21-;;/m.1../s1.
What are the key properties of CID 24740586?
CID 24740586 has a molecular weight of 1521.09 g/mol, XLogP of 19.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24740586 is sourced from PubChem (CID 24740586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).