CID 163858726

C156H140Ir4N12O4-8 — CID 163858726

IUPAC—
SMILESCc1ccnc(-c2[c-]cccc2)c1.[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(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cc2oc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4ccc(n1)c2c34.[2H]C([2H])([2H])c1cc2oc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4ccc(n1)c2c34.[2H]C([2H])([2H])c1cc2oc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4ccc(n1)c2c34.[2H]C([2H])([2H])c1cc2oc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4ccc(n1)c2c34.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/4C24H21N2O.C18H22N.C17H12N.C13H12N.C12H10N.4Ir/c4*1-14-11-21-23-18(26-14)7-5-17-16(6-8-20(27-21)22(17)23)19-12-15(9-10-25-19)13-24(2,3)4;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;;;;/h4*5,7-12H,13H2,1-4H3;6-8,10,12H,11H2,1-5H3;1-9,11-13H;3-6,8-9H,1-2H3;2-5,7-9H,1H3;;;;/q8*-1;;;;/i4*1D3,13D2;1D3,11D2;;1D3,2D3;;;;;
InChIKeyDITNUMHKZJCCEY-SCIVTQDZSA-N
MW3046.97 g/mol
LogP40.31
Rot. Bonds21

About CID 163858726

CID 163858726 (PubChem CID 163858726) has the molecular formula C156H140Ir4N12O4-8 and a molecular weight of 3046.97 g/mol.

Molecular Properties

Compound NameCID 163858726
PubChem CID163858726
Molecular FormulaC156H140Ir4N12O4-8
Molecular Weight3046.97 g/mol
Exact Mass3048.16
IUPAC Name—
SMILESCc1ccnc(-c2[c-]cccc2)c1.[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(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cc2oc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4ccc(n1)c2c34.[2H]C([2H])([2H])c1cc2oc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4ccc(n1)c2c34.[2H]C([2H])([2H])c1cc2oc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4ccc(n1)c2c34.[2H]C([2H])([2H])c1cc2oc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4ccc(n1)c2c34.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/4C24H21N2O.C18H22N.C17H12N.C13H12N.C12H10N.4Ir/c4*1-14-11-21-23-18(26-14)7-5-17-16(6-8-20(27-21)22(17)23)19-12-15(9-10-25-19)13-24(2,3)4;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;;;;/h4*5,7-12H,13H2,1-4H3;6-8,10,12H,11H2,1-5H3;1-9,11-13H;3-6,8-9H,1-2H3;2-5,7-9H,1H3;;;;/q8*-1;;;;/i4*1D3,13D2;1D3,11D2;;1D3,2D3;;;;;
InChIKeyDITNUMHKZJCCEY-SCIVTQDZSA-N
XLogP40.31
TPSA207.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003046.97
LogP ≤ 540.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

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CID 163753688
CID 162777281
CID 162777281
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162707340
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(3H-naphtho[2,3-b][1]benzofuran-3-id-2-yl)pyridine;5-(dideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 166043925
6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156665414
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole
CID 166503093
CID 162777253
CID 162777253
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]quinolin-9-ide
CID 172522995
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide
CID 172522504
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

Frequently Asked Questions

What is the IUPAC name of CID 163858726?
The IUPAC name of CID 163858726 (CID 163858726) is not available.
What is the SMILES notation for CID 163858726?
The canonical SMILES for CID 163858726 is Cc1ccnc(-c2[c-]cccc2)c1.[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(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cc2oc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4ccc(n1)c2c34.[2H]C([2H])([2H])c1cc2oc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4ccc(n1)c2c34.[2H]C([2H])([2H])c1cc2oc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4ccc(n1)c2c34.[2H]C([2H])([2H])c1cc2oc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4ccc(n1)c2c34.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of CID 163858726?
The InChIKey is DITNUMHKZJCCEY-SCIVTQDZSA-N. The full InChI is InChI=1S/4C24H21N2O.C18H22N.C17H12N.C13H12N.C12H10N.4Ir/c4*1-14-11-21-23-18(26-14)7-5-17-16(6-8-20(27-21)22(17)23)19-12-15(9-10-25-19)13-24(2,3)4;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;;;;/h4*5,7-12H,13H2,1-4H3;6-8,10,12H,11H2,1-5H3;1-9,11-13H;3-6,8-9H,1-2H3;2-5,7-9H,1H3;;;;/q8*-1;;;;/i4*1D3,13D2;1D3,11D2;;1D3,2D3;;;;;.
What are the key properties of CID 163858726?
CID 163858726 has a molecular weight of 3046.97 g/mol, XLogP of 40.31, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163858726 is sourced from PubChem (CID 163858726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).