CID 161478105

C158H115BF12Ir4N44OSi-20 — CID 161478105

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.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.FC(F)(F)c1cc(Oc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc(B(c2cc(C(F)(F)F)n[n-]2)c2c(C)cc(C)cc2C)n1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc([Si](C)(C)c2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C32H20BF3N6.C25H15F3N6Si.C22H15F3N6.C19H9F3N6O.4C15H14N5.4Ir/c1-18-12-19(2)31(20(3)13-18)33(29-16-27(40-41-29)32(34,35)36)28-6-5-7-30(39-28)42-25-10-8-21(17-37)14-23(25)24-15-22(38-4)9-11-26(24)42;1-30-16-8-10-20-18(12-16)17-11-15(14-29)7-9-19(17)34(20)22-5-4-6-23(31-22)35(2,3)24-13-21(32-33-24)25(26,27)28;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;4*1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;;;;/h5-9,11-16H,1-3H3;4-8,10-13H,2-3H3;3-6,8-12H,1-2H3;1-4,6-10H;4*3-8,11-12H,1-2H3;;;;/q4*-2;4*-3;;;;
InChIKeyMVXXSRHKXOJPDN-UHFFFAOYSA-N
MW3681.71 g/mol
LogP26.37
Rot. Bonds21

About CID 161478105

CID 161478105 (PubChem CID 161478105) has the molecular formula C158H115BF12Ir4N44OSi-20 and a molecular weight of 3681.71 g/mol.

Molecular Properties

Compound NameCID 161478105
PubChem CID161478105
Molecular FormulaC158H115BF12Ir4N44OSi-20
Molecular Weight3681.71 g/mol
Exact Mass3682.86
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.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.FC(F)(F)c1cc(Oc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc(B(c2cc(C(F)(F)F)n[n-]2)c2c(C)cc(C)cc2C)n1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc([Si](C)(C)c2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C32H20BF3N6.C25H15F3N6Si.C22H15F3N6.C19H9F3N6O.4C15H14N5.4Ir/c1-18-12-19(2)31(20(3)13-18)33(29-16-27(40-41-29)32(34,35)36)28-6-5-7-30(39-28)42-25-10-8-21(17-37)14-23(25)24-15-22(38-4)9-11-26(24)42;1-30-16-8-10-20-18(12-16)17-11-15(14-29)7-9-19(17)34(20)22-5-4-6-23(31-22)35(2,3)24-13-21(32-33-24)25(26,27)28;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;4*1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;;;;/h5-9,11-16H,1-3H3;4-8,10-13H,2-3H3;3-6,8-12H,1-2H3;1-4,6-10H;4*3-8,11-12H,1-2H3;;;;/q4*-2;4*-3;;;;
InChIKeyMVXXSRHKXOJPDN-UHFFFAOYSA-N
XLogP26.37
TPSA443.33 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds21
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003681.71
LogP ≤ 526.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

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 161478105?
The IUPAC name of CID 161478105 (CID 161478105) is not available.
What is the SMILES notation for CID 161478105?
The canonical SMILES for CID 161478105 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.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.FC(F)(F)c1cc(Oc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc(B(c2cc(C(F)(F)F)n[n-]2)c2c(C)cc(C)cc2C)n1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc([Si](C)(C)c2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 161478105?
The InChIKey is MVXXSRHKXOJPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20BF3N6.C25H15F3N6Si.C22H15F3N6.C19H9F3N6O.4C15H14N5.4Ir/c1-18-12-19(2)31(20(3)13-18)33(29-16-27(40-41-29)32(34,35)36)28-6-5-7-30(39-28)42-25-10-8-21(17-37)14-23(25)24-15-22(38-4)9-11-26(24)42;1-30-16-8-10-20-18(12-16)17-11-15(14-29)7-9-19(17)34(20)22-5-4-6-23(31-22)35(2,3)24-13-21(32-33-24)25(26,27)28;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;4*1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;;;;/h5-9,11-16H,1-3H3;4-8,10-13H,2-3H3;3-6,8-12H,1-2H3;1-4,6-10H;4*3-8,11-12H,1-2H3;;;;/q4*-2;4*-3;;;;.
What are the key properties of CID 161478105?
CID 161478105 has a molecular weight of 3681.71 g/mol, XLogP of 26.37, 21 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161478105 is sourced from PubChem (CID 161478105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).