CID 162405331

C69H54BF24FeIrNOP- — CID 162405331

IUPAC—
SMILESCC(C)(C)[C@H]1COC([C]2[CH][CH][CH][C]2P(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.[CH]1[CH][CH][CH][CH]1.[Fe].[Ir]
InChIInChI=1S/C32H12BF24.C24H25NOP.C8H12.C5H5.Fe.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;1-24(2,3)22-17-26-23(25-22)20-15-10-16-21(20)27(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-6-8-7-5-3-1;1-2-4-5-3-1;;/h1-12H;4-16,22H,17H2,1-3H3;1-2,7-8H,3-6H2;1-5H;;/q-1;;;;;/t;22-;;;;/m.1..../s1
InChIKeySKQLBGGKUNXKBM-PMEOJXCJSA-N
MW1659.00 g/mol
LogP19.30
Rot. Bonds8

About CID 162405331

CID 162405331 (PubChem CID 162405331) has the molecular formula C69H54BF24FeIrNOP- and a molecular weight of 1659.00 g/mol.

Molecular Properties

Compound NameCID 162405331
PubChem CID162405331
Molecular FormulaC69H54BF24FeIrNOP-
Molecular Weight1659.00 g/mol
Exact Mass1659.26
IUPAC Name—
SMILESCC(C)(C)[C@H]1COC([C]2[CH][CH][CH][C]2P(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.[CH]1[CH][CH][CH][CH]1.[Fe].[Ir]
InChIInChI=1S/C32H12BF24.C24H25NOP.C8H12.C5H5.Fe.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;1-24(2,3)22-17-26-23(25-22)20-15-10-16-21(20)27(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-6-8-7-5-3-1;1-2-4-5-3-1;;/h1-12H;4-16,22H,17H2,1-3H3;1-2,7-8H,3-6H2;1-5H;;/q-1;;;;;/t;22-;;;;/m.1..../s1
InChIKeySKQLBGGKUNXKBM-PMEOJXCJSA-N
XLogP19.30
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001659.00
LogP ≤ 519.30
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 162405331?
The IUPAC name of CID 162405331 (CID 162405331) is not available.
What is the SMILES notation for CID 162405331?
The canonical SMILES for CID 162405331 is CC(C)(C)[C@H]1COC([C]2[CH][CH][CH][C]2P(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.[CH]1[CH][CH][CH][CH]1.[Fe].[Ir].
What is the InChIKey of CID 162405331?
The InChIKey is SKQLBGGKUNXKBM-PMEOJXCJSA-N. The full InChI is InChI=1S/C32H12BF24.C24H25NOP.C8H12.C5H5.Fe.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;1-24(2,3)22-17-26-23(25-22)20-15-10-16-21(20)27(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-6-8-7-5-3-1;1-2-4-5-3-1;;/h1-12H;4-16,22H,17H2,1-3H3;1-2,7-8H,3-6H2;1-5H;;/q-1;;;;;/t;22-;;;;/m.1..../s1.
What are the key properties of CID 162405331?
CID 162405331 has a molecular weight of 1659.00 g/mol, XLogP of 19.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162405331 is sourced from PubChem (CID 162405331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).