CID 163753688

C162H160Ir4N12O4-8 — CID 163753688

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])(c1ccnc(-c2[c-]cc3cnc4cccc5oc2c3c45)c1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc3cnc4cccc5oc2c3c45)c1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc3cnc4cccc5oc2c3c45)c1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc3cnc4cccc5oc2c3c45)c1)C(C)(C)C.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C23H19N2O.C21H28N.C18H22N.C17H20N.C14H14N.4Ir/c4*1-23(2,3)12-14-9-10-24-18(11-14)16-8-7-15-13-25-17-5-4-6-19-21(17)20(15)22(16)26-19;1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;;;;/h4*4-7,9-11,13H,12H2,1-3H3;7-10,12,15H,13-14H2,1-6H3;6-8,10,12H,11H2,1-5H3;5-8,10,12H,11H2,1-4H3;4-6,8-9H,1-3H3;;;;/q8*-1;;;;/i4*12D2;13D2,14D2;2*1D3,11D2;1D3,3D3;;;;
InChIKeyUQBQFQMTSMMCOY-JIXHMVDFSA-N
MW3136.18 g/mol
LogP42.48
Rot. Bonds20

About CID 163753688

CID 163753688 (PubChem CID 163753688) has the molecular formula C162H160Ir4N12O4-8 and a molecular weight of 3136.18 g/mol.

Molecular Properties

Compound NameCID 163753688
PubChem CID163753688
Molecular FormulaC162H160Ir4N12O4-8
Molecular Weight3136.18 g/mol
Exact Mass3137.30
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])(c1ccnc(-c2[c-]cc3cnc4cccc5oc2c3c45)c1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc3cnc4cccc5oc2c3c45)c1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc3cnc4cccc5oc2c3c45)c1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc3cnc4cccc5oc2c3c45)c1)C(C)(C)C.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C23H19N2O.C21H28N.C18H22N.C17H20N.C14H14N.4Ir/c4*1-23(2,3)12-14-9-10-24-18(11-14)16-8-7-15-13-25-17-5-4-6-19-21(17)20(15)22(16)26-19;1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;;;;/h4*4-7,9-11,13H,12H2,1-3H3;7-10,12,15H,13-14H2,1-6H3;6-8,10,12H,11H2,1-5H3;5-8,10,12H,11H2,1-4H3;4-6,8-9H,1-3H3;;;;/q8*-1;;;;/i4*12D2;13D2,14D2;2*1D3,11D2;1D3,3D3;;;;
InChIKeyUQBQFQMTSMMCOY-JIXHMVDFSA-N
XLogP42.48
TPSA207.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003136.18
LogP ≤ 542.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

CID 163540865
CID 163540865
CID 162777253
CID 162777253
CID 162777121
CID 162777121
CID 163858726
CID 163858726
CID 162777281
CID 162777281
CID 163541925
CID 163541925
CID 159547235
CID 159547235
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine
CID 171764251
CID 162777290
CID 162777290
CID 162777263
CID 162777263
bis(4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;pentakis(iridium);2-methyl-8-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-phenyl-4,5-bis(trideuteriomethyl)pyridine)
CID 161426523
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 169281762

Frequently Asked Questions

What is the IUPAC name of CID 163753688?
The IUPAC name of CID 163753688 (CID 163753688) is not available.
What is the SMILES notation for CID 163753688?
The canonical SMILES for CID 163753688 is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])(c1ccnc(-c2[c-]cc3cnc4cccc5oc2c3c45)c1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc3cnc4cccc5oc2c3c45)c1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc3cnc4cccc5oc2c3c45)c1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc3cnc4cccc5oc2c3c45)c1)C(C)(C)C.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 163753688?
The InChIKey is UQBQFQMTSMMCOY-JIXHMVDFSA-N. The full InChI is InChI=1S/4C23H19N2O.C21H28N.C18H22N.C17H20N.C14H14N.4Ir/c4*1-23(2,3)12-14-9-10-24-18(11-14)16-8-7-15-13-25-17-5-4-6-19-21(17)20(15)22(16)26-19;1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;;;;/h4*4-7,9-11,13H,12H2,1-3H3;7-10,12,15H,13-14H2,1-6H3;6-8,10,12H,11H2,1-5H3;5-8,10,12H,11H2,1-4H3;4-6,8-9H,1-3H3;;;;/q8*-1;;;;/i4*12D2;13D2,14D2;2*1D3,11D2;1D3,3D3;;;;.
What are the key properties of CID 163753688?
CID 163753688 has a molecular weight of 3136.18 g/mol, XLogP of 42.48, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163753688 is sourced from PubChem (CID 163753688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).