CID 158844182

C113H86BF9Ir3N33SSi-15 — CID 158844182

IUPAC—
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.C[Si](C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]1.Cc1cc(C)c(B(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.FC(F)(F)c1cc(Sc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[Ir].[Ir].[Ir]
InChIInChI=1S/C28H20BF3N6.C21H15F3N6Si.C19H9F3N6S.3C15H14N5.3Ir/c1-16-11-17(2)27(18(3)12-16)29(25-13-23(36-37-25)28(30,31)32)24-5-4-6-26(35-24)38-21-7-9-33-14-19(21)20-15-34-10-8-22(20)38;1-31(2,20-10-17(28-29-20)21(22,23)24)19-5-3-4-18(27-19)30-15-6-8-25-11-13(15)14-12-26-9-7-16(14)30;20-19(21,22)15-8-18(27-26-15)29-17-3-1-2-16(25-17)28-13-4-6-23-9-11(13)12-10-24-7-5-14(12)28;3*1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;;;/h4-7,9-15H,1-3H3;3-6,8-12H,1-2H3;1-4,6-10H;3*3-8,11-12H,1-2H3;;;/q3*-2;3*-3;;;
InChIKeyKFKBPKRSWMGVMF-UHFFFAOYSA-N
MW2724.76 g/mol
LogP16.96
Rot. Bonds16

About CID 158844182

CID 158844182 (PubChem CID 158844182) has the molecular formula C113H86BF9Ir3N33SSi-15 and a molecular weight of 2724.76 g/mol.

Molecular Properties

Compound NameCID 158844182
PubChem CID158844182
Molecular FormulaC113H86BF9Ir3N33SSi-15
Molecular Weight2724.76 g/mol
Exact Mass2725.62
IUPAC Name—
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.C[Si](C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]1.Cc1cc(C)c(B(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.FC(F)(F)c1cc(Sc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[Ir].[Ir].[Ir]
InChIInChI=1S/C28H20BF3N6.C21H15F3N6Si.C19H9F3N6S.3C15H14N5.3Ir/c1-16-11-17(2)27(18(3)12-16)29(25-13-23(36-37-25)28(30,31)32)24-5-4-6-26(35-24)38-21-7-9-33-14-19(21)20-15-34-10-8-22(20)38;1-31(2,20-10-17(28-29-20)21(22,23)24)19-5-3-4-18(27-19)30-15-6-8-25-11-13(15)14-12-26-9-7-16(14)30;20-19(21,22)15-8-18(27-26-15)29-17-3-1-2-16(25-17)28-13-4-6-23-9-11(13)12-10-24-7-5-14(12)28;3*1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;;;/h4-7,9-15H,1-3H3;3-6,8-12H,1-2H3;1-4,6-10H;3*3-8,11-12H,1-2H3;;;/q3*-2;3*-3;;;
InChIKeyKFKBPKRSWMGVMF-UHFFFAOYSA-N
XLogP16.96
TPSA322.02 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds16
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002724.76
LogP ≤ 516.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158844182?
The IUPAC name of CID 158844182 (CID 158844182) is not available.
What is the SMILES notation for CID 158844182?
The canonical SMILES for CID 158844182 is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.C[Si](C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]1.Cc1cc(C)c(B(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.FC(F)(F)c1cc(Sc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[Ir].[Ir].[Ir].
What is the InChIKey of CID 158844182?
The InChIKey is KFKBPKRSWMGVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BF3N6.C21H15F3N6Si.C19H9F3N6S.3C15H14N5.3Ir/c1-16-11-17(2)27(18(3)12-16)29(25-13-23(36-37-25)28(30,31)32)24-5-4-6-26(35-24)38-21-7-9-33-14-19(21)20-15-34-10-8-22(20)38;1-31(2,20-10-17(28-29-20)21(22,23)24)19-5-3-4-18(27-19)30-15-6-8-25-11-13(15)14-12-26-9-7-16(14)30;20-19(21,22)15-8-18(27-26-15)29-17-3-1-2-16(25-17)28-13-4-6-23-9-11(13)12-10-24-7-5-14(12)28;3*1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;;;/h4-7,9-15H,1-3H3;3-6,8-12H,1-2H3;1-4,6-10H;3*3-8,11-12H,1-2H3;;;/q3*-2;3*-3;;;.
What are the key properties of CID 158844182?
CID 158844182 has a molecular weight of 2724.76 g/mol, XLogP of 16.96, 16 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158844182 is sourced from PubChem (CID 158844182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).