CID 157359930

C114H86F9Ir3N34O-15 — CID 157359930

IUPAC—
SMILESCC(C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]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.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Cc1cc(C)c(N(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.FC(F)(F)c1cc(Oc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[Ir].[Ir].[Ir]
InChIInChI=1S/C28H20F3N7.C22H15F3N6.C19H9F3N6O.3C15H14N5.3Ir/c1-16-11-17(2)27(18(3)12-16)38(26-13-23(35-36-26)28(29,30)31)25-6-4-5-24(34-25)37-21-7-9-32-14-19(21)20-15-33-10-8-22(20)37;1-21(2,18-10-19(30-29-18)22(23,24)25)17-4-3-5-20(28-17)31-15-6-8-26-11-13(15)14-12-27-9-7-16(14)31;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;;;
InChIKeyHWFWERYMBQRKQL-UHFFFAOYSA-N
MW2695.81 g/mol
LogP21.05
Rot. Bonds16

About CID 157359930

CID 157359930 (PubChem CID 157359930) has the molecular formula C114H86F9Ir3N34O-15 and a molecular weight of 2695.81 g/mol.

Molecular Properties

Compound NameCID 157359930
PubChem CID157359930
Molecular FormulaC114H86F9Ir3N34O-15
Molecular Weight2695.81 g/mol
Exact Mass2696.66
IUPAC Name—
SMILESCC(C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]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.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Cc1cc(C)c(N(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.FC(F)(F)c1cc(Oc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[Ir].[Ir].[Ir]
InChIInChI=1S/C28H20F3N7.C22H15F3N6.C19H9F3N6O.3C15H14N5.3Ir/c1-16-11-17(2)27(18(3)12-16)38(26-13-23(35-36-26)28(29,30)31)25-6-4-5-24(34-25)37-21-7-9-32-14-19(21)20-15-33-10-8-22(20)37;1-21(2,18-10-19(30-29-18)22(23,24)25)17-4-3-5-20(28-17)31-15-6-8-26-11-13(15)14-12-27-9-7-16(14)31;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;;;
InChIKeyHWFWERYMBQRKQL-UHFFFAOYSA-N
XLogP21.05
TPSA334.49 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds16
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002695.81
LogP ≤ 521.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157359930?
The IUPAC name of CID 157359930 (CID 157359930) is not available.
What is the SMILES notation for CID 157359930?
The canonical SMILES for CID 157359930 is CC(C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]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.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Cc1cc(C)c(N(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.FC(F)(F)c1cc(Oc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[Ir].[Ir].[Ir].
What is the InChIKey of CID 157359930?
The InChIKey is HWFWERYMBQRKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N7.C22H15F3N6.C19H9F3N6O.3C15H14N5.3Ir/c1-16-11-17(2)27(18(3)12-16)38(26-13-23(35-36-26)28(29,30)31)25-6-4-5-24(34-25)37-21-7-9-32-14-19(21)20-15-33-10-8-22(20)37;1-21(2,18-10-19(30-29-18)22(23,24)25)17-4-3-5-20(28-17)31-15-6-8-26-11-13(15)14-12-27-9-7-16(14)31;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 157359930?
CID 157359930 has a molecular weight of 2695.81 g/mol, XLogP of 21.05, 16 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157359930 is sourced from PubChem (CID 157359930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).