CID 24772875

C61H54BF24IrNOP- — CID 24772875

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(P(C2CCCCC2)C2CCCCC2)c(C2=NCCO2)c1
InChIInChI=1S/C32H12BF24.C21H30NOP.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;1-3-9-17(10-4-1)24(18-11-5-2-6-12-18)20-14-8-7-13-19(20)21-22-15-16-23-21;1-2-4-6-8-7-5-3-1;/h1-12H;7-8,13-14,17-18H,1-6,9-12,15-16H2;1-2,7-8H,3-6H2;/q-1;;;
InChIKeyBFFZQHCFQLKQBA-UHFFFAOYSA-N
MW1507.06 g/mol
LogP18.83
Rot. Bonds8

About CID 24772875

CID 24772875 (PubChem CID 24772875) has the molecular formula C61H54BF24IrNOP- and a molecular weight of 1507.06 g/mol.

Molecular Properties

Compound NameCID 24772875
PubChem CID24772875
Molecular FormulaC61H54BF24IrNOP-
Molecular Weight1507.06 g/mol
Exact Mass1507.33
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(P(C2CCCCC2)C2CCCCC2)c(C2=NCCO2)c1
InChIInChI=1S/C32H12BF24.C21H30NOP.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;1-3-9-17(10-4-1)24(18-11-5-2-6-12-18)20-14-8-7-13-19(20)21-22-15-16-23-21;1-2-4-6-8-7-5-3-1;/h1-12H;7-8,13-14,17-18H,1-6,9-12,15-16H2;1-2,7-8H,3-6H2;/q-1;;;
InChIKeyBFFZQHCFQLKQBA-UHFFFAOYSA-N
XLogP18.83
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001507.06
LogP ≤ 518.83
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 24772875?
The IUPAC name of CID 24772875 (CID 24772875) is not available.
What is the SMILES notation for CID 24772875?
The canonical SMILES for CID 24772875 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(P(C2CCCCC2)C2CCCCC2)c(C2=NCCO2)c1.
What is the InChIKey of CID 24772875?
The InChIKey is BFFZQHCFQLKQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C21H30NOP.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;1-3-9-17(10-4-1)24(18-11-5-2-6-12-18)20-14-8-7-13-19(20)21-22-15-16-23-21;1-2-4-6-8-7-5-3-1;/h1-12H;7-8,13-14,17-18H,1-6,9-12,15-16H2;1-2,7-8H,3-6H2;/q-1;;;.
What are the key properties of CID 24772875?
CID 24772875 has a molecular weight of 1507.06 g/mol, XLogP of 18.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24772875 is sourced from PubChem (CID 24772875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).