CID 24740702

C59H46BF24IrNOP- — CID 24740702

IUPAC—
SMILESCC(C)[C@H]1COC(CP(c2ccccc2)c2ccccc2)=N1.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]
InChIInChI=1S/C32H12BF24.C19H22NOP.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;1-15(2)18-13-21-19(20-18)14-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-2-4-6-8-7-5-3-1;/h1-12H;3-12,15,18H,13-14H2,1-2H3;1-2,7-8H,3-6H2;/q-1;;;/t;18-;;/m.1../s1
InChIKeyPEKSNDYUTGTKPF-CRHNKEMKSA-N
MW1474.98 g/mol
LogP17.16
Rot. Bonds9

About CID 24740702

CID 24740702 (PubChem CID 24740702) has the molecular formula C59H46BF24IrNOP- and a molecular weight of 1474.98 g/mol.

Molecular Properties

Compound NameCID 24740702
PubChem CID24740702
Molecular FormulaC59H46BF24IrNOP-
Molecular Weight1474.98 g/mol
Exact Mass1475.27
IUPAC Name—
SMILESCC(C)[C@H]1COC(CP(c2ccccc2)c2ccccc2)=N1.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]
InChIInChI=1S/C32H12BF24.C19H22NOP.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;1-15(2)18-13-21-19(20-18)14-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-2-4-6-8-7-5-3-1;/h1-12H;3-12,15,18H,13-14H2,1-2H3;1-2,7-8H,3-6H2;/q-1;;;/t;18-;;/m.1../s1
InChIKeyPEKSNDYUTGTKPF-CRHNKEMKSA-N
XLogP17.16
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001474.98
LogP ≤ 517.16
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'}

Analyze CID 24740702 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 24740702?
The IUPAC name of CID 24740702 (CID 24740702) is not available.
What is the SMILES notation for CID 24740702?
The canonical SMILES for CID 24740702 is CC(C)[C@H]1COC(CP(c2ccccc2)c2ccccc2)=N1.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].
What is the InChIKey of CID 24740702?
The InChIKey is PEKSNDYUTGTKPF-CRHNKEMKSA-N. The full InChI is InChI=1S/C32H12BF24.C19H22NOP.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;1-15(2)18-13-21-19(20-18)14-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-2-4-6-8-7-5-3-1;/h1-12H;3-12,15,18H,13-14H2,1-2H3;1-2,7-8H,3-6H2;/q-1;;;/t;18-;;/m.1../s1.
What are the key properties of CID 24740702?
CID 24740702 has a molecular weight of 1474.98 g/mol, XLogP of 17.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24740702 is sourced from PubChem (CID 24740702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).