CID 24740700

C63H58BF24IrNOP- — CID 24740700

About CID 24740700

CID 24740700 (PubChem CID 24740700) has the molecular formula C63H58BF24IrNOP- and a molecular weight of 1535.12 g/mol.

Molecular Properties

• Compound Name: CID 24740700
• PubChem CID: 24740700
• Molecular Formula: C63H58BF24IrNOP-
• Molecular Weight: 1535.12 g/mol
• Exact Mass: 1535.36
• IUPAC Name: —
• SMILES: 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[C@H]2COC(CP(C3CCCCC3)C3CCCCC3)=N2)cc1
• InChI: InChI=1S/C32H12BF24.C23H34NOP.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;1-4-10-19(11-5-1)16-20-17-25-23(24-20)18-26(21-12-6-2-7-13-21)22-14-8-3-9-15-22;1-2-4-6-8-7-5-3-1;/h1-12H;1,4-5,10-11,20-22H,2-3,6-9,12-18H2;1-2,7-8H,3-6H2;/q-1;;;/t;20-;;/m.0../s1
• InChIKey: MZDDKCWBYNGISF-AGIXTPCCSA-N
• XLogP: 19.76
• TPSA: 21.59 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1535.12
LogP ≤ 5	19.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 24740700?

The IUPAC name of CID 24740700 (CID 24740700) is not available.

What is the SMILES notation for CID 24740700?

The canonical SMILES for CID 24740700 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[C@H]2COC(CP(C3CCCCC3)C3CCCCC3)=N2)cc1.

What is the InChIKey of CID 24740700?

The InChIKey is MZDDKCWBYNGISF-AGIXTPCCSA-N. The full InChI is InChI=1S/C32H12BF24.C23H34NOP.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;1-4-10-19(11-5-1)16-20-17-25-23(24-20)18-26(21-12-6-2-7-13-21)22-14-8-3-9-15-22;1-2-4-6-8-7-5-3-1;/h1-12H;1,4-5,10-11,20-22H,2-3,6-9,12-18H2;1-2,7-8H,3-6H2;/q-1;;;/t;20-;;/m.0../s1.

What are the key properties of CID 24740700?

CID 24740700 has a molecular weight of 1535.12 g/mol, XLogP of 19.76, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 24740700 is sourced from PubChem (CID 24740700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).