CID 161165163

C192H172Ir3N15OSSi2+ — CID 161165163

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3c1cccc3C(C)(C)c1cccc3oc4cc[c-]c2c4c13.C[Si](C)(C)c1ccc2c(c1)-c1ccc([Si](C)(C)C)c[n+]1C2.Cc1ccccc1C1=C(c2ccccc2C)N(c2ccccc2)[CH-]N1c1[c-]cccc1.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1cc2c3cc4c5ccccc5n(-c5ccccc5)c4cc3n(-c3ccccc3)c2cn1.[c-]1ccccc1-c1ccccn1.c1cc2c3c(c1)sc1ccc[n+](c13)C2.c1cc[n+]2c(c1)-c1c3ccc(c1C2)CCc1ccc(cc1)CC3
InChIInChI=1S/C35H22N3.C29H24N2.C23H18N2O.C22H20N.2C21H23N2.C18H26NSi2.C12H8NS.C11H8N.3Ir/c1-4-12-24(13-5-1)31-21-30-29-20-28-27-18-10-11-19-32(27)37(25-14-6-2-7-15-25)33(28)22-34(29)38(35(30)23-36-31)26-16-8-3-9-17-26;1-22-13-9-11-19-26(22)28-29(27-20-12-10-14-23(27)2)31(25-17-7-4-8-18-25)21-30(28)24-15-5-3-6-16-24;1-23(2)14-7-5-11-18-20(14)21-16(9-6-12-19(21)26-18)25-13-24(3)17-10-4-8-15(23)22(17)25;1-2-14-23-15-20-18-10-8-16-4-6-17(7-5-16)9-11-19(13-12-18)22(20)21(23)3-1;2*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-20(2,3)15-8-7-14-12-19-13-16(21(4,5)6)9-10-18(19)17(14)11-15;1-3-8-7-13-6-2-5-10-12(13)11(8)9(4-1)14-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h1-12,14-23H;3-17,19-21H,1-2H3;4-8,10-13H,1-3H3;1-7,12-14H,8-11,15H2;2*5-9,11-16H,1-4H3;7-11,13H,12H2,1-6H3;1-6H,7H2;1-6,8-9H;;;/q-1;2*-2;+1;2*-1;2*+1;-1;;2*+3
InChIKeyHERVLEYTKJQOKQ-UHFFFAOYSA-N
MW3370.48 g/mol
LogP44.95
Rot. Bonds18

About CID 161165163

CID 161165163 (PubChem CID 161165163) has the molecular formula C192H172Ir3N15OSSi2+ and a molecular weight of 3370.48 g/mol.

Molecular Properties

Compound NameCID 161165163
PubChem CID161165163
Molecular FormulaC192H172Ir3N15OSSi2+
Molecular Weight3370.48 g/mol
Exact Mass3370.20
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3c1cccc3C(C)(C)c1cccc3oc4cc[c-]c2c4c13.C[Si](C)(C)c1ccc2c(c1)-c1ccc([Si](C)(C)C)c[n+]1C2.Cc1ccccc1C1=C(c2ccccc2C)N(c2ccccc2)[CH-]N1c1[c-]cccc1.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1cc2c3cc4c5ccccc5n(-c5ccccc5)c4cc3n(-c3ccccc3)c2cn1.[c-]1ccccc1-c1ccccn1.c1cc2c3c(c1)sc1ccc[n+](c13)C2.c1cc[n+]2c(c1)-c1c3ccc(c1C2)CCc1ccc(cc1)CC3
InChIInChI=1S/C35H22N3.C29H24N2.C23H18N2O.C22H20N.2C21H23N2.C18H26NSi2.C12H8NS.C11H8N.3Ir/c1-4-12-24(13-5-1)31-21-30-29-20-28-27-18-10-11-19-32(27)37(25-14-6-2-7-15-25)33(28)22-34(29)38(35(30)23-36-31)26-16-8-3-9-17-26;1-22-13-9-11-19-26(22)28-29(27-20-12-10-14-23(27)2)31(25-17-7-4-8-18-25)21-30(28)24-15-5-3-6-16-24;1-23(2)14-7-5-11-18-20(14)21-16(9-6-12-19(21)26-18)25-13-24(3)17-10-4-8-15(23)22(17)25;1-2-14-23-15-20-18-10-8-16-4-6-17(7-5-16)9-11-19(13-12-18)22(20)21(23)3-1;2*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-20(2,3)15-8-7-14-12-19-13-16(21(4,5)6)9-10-18(19)17(14)11-15;1-3-8-7-13-6-2-5-10-12(13)11(8)9(4-1)14-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h1-12,14-23H;3-17,19-21H,1-2H3;4-8,10-13H,1-3H3;1-7,12-14H,8-11,15H2;2*5-9,11-16H,1-4H3;7-11,13H,12H2,1-6H3;1-6H,7H2;1-6,8-9H;;;/q-1;2*-2;+1;2*-1;2*+1;-1;;2*+3
InChIKeyHERVLEYTKJQOKQ-UHFFFAOYSA-N
XLogP44.95
TPSA109.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms214
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003370.48
LogP ≤ 544.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

8-azoniapentacyclo[9.8.2.214,17.02,10.03,8]tricosa-1,3,5,7,10,14,16,20,22-nonaene;9H-[1]benzothiolo[3,2-b]pyridin-9-ide;4,5-bis(2-methylphenyl)-1-phenyl-3-phenyl-2H-imidazol-2-ide;10,14-diphenyl-6-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;tris(iridium);iridium(3+);2-phenylpyridine;trimethyl-[6-(3-trimethylsilylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 161135462
4,5-bis(2-methylphenyl)-1-phenyl-3-phenyl-2H-imidazol-2-ide;4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;bis(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;14-phenyl-6-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;bis(2-phenylpyridine);platinum(2+);6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaene;trimethyl-(3-trimethylsilyl-6H-pyrido[2,1-a]isoindol-5-ium-9-yl)silane
CID 158873909
CID 159938035
CID 159938035
CID 159844594
CID 159844594
9H-[1]benzothiolo[3,2-b]pyridin-9-ide;10,14-diphenyl-6-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine);platinum(2+);trimethyl-(3-trimethylsilyl-6H-pyrido[2,1-a]isoindol-5-ium-9-yl)silane
CID 161265124
tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide)
CID 159178169
1-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenylimidazole;3-[2,6-di(propan-2-yl)phenyl]-7,8-dimethyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;9-phenyl-2-[(9-phenyl-1H-carbazol-1-id-2-yl)oxy]-1H-carbazol-1-ide;platinum(2+);platinum(4+);trimethyl-(2-phenyl-5-phenylbenzene-4-id-1-yl)silane
CID 161210525
1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide
CID 140810179
CID 58471916
CID 58471916
CID 162494045
CID 162494045
1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(2-phenylpyridine);9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 161374676
tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);tris(iridium);9-phenylpyrido[2,3-b]indole;9-(3-propan-2-ylbenzene-6-id-1-yl)pyrido[2,3-b]indole;6-propan-2-yl-9-(3-propan-2-ylbenzene-6-id-1-yl)pyrido[2,3-b]indole
CID 160572398

Frequently Asked Questions

What is the IUPAC name of CID 161165163?
The IUPAC name of CID 161165163 (CID 161165163) is not available.
What is the SMILES notation for CID 161165163?
The canonical SMILES for CID 161165163 is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3c1cccc3C(C)(C)c1cccc3oc4cc[c-]c2c4c13.C[Si](C)(C)c1ccc2c(c1)-c1ccc([Si](C)(C)C)c[n+]1C2.Cc1ccccc1C1=C(c2ccccc2C)N(c2ccccc2)[CH-]N1c1[c-]cccc1.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1cc2c3cc4c5ccccc5n(-c5ccccc5)c4cc3n(-c3ccccc3)c2cn1.[c-]1ccccc1-c1ccccn1.c1cc2c3c(c1)sc1ccc[n+](c13)C2.c1cc[n+]2c(c1)-c1c3ccc(c1C2)CCc1ccc(cc1)CC3.
What is the InChIKey of CID 161165163?
The InChIKey is HERVLEYTKJQOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N3.C29H24N2.C23H18N2O.C22H20N.2C21H23N2.C18H26NSi2.C12H8NS.C11H8N.3Ir/c1-4-12-24(13-5-1)31-21-30-29-20-28-27-18-10-11-19-32(27)37(25-14-6-2-7-15-25)33(28)22-34(29)38(35(30)23-36-31)26-16-8-3-9-17-26;1-22-13-9-11-19-26(22)28-29(27-20-12-10-14-23(27)2)31(25-17-7-4-8-18-25)21-30(28)24-15-5-3-6-16-24;1-23(2)14-7-5-11-18-20(14)21-16(9-6-12-19(21)26-18)25-13-24(3)17-10-4-8-15(23)22(17)25;1-2-14-23-15-20-18-10-8-16-4-6-17(7-5-16)9-11-19(13-12-18)22(20)21(23)3-1;2*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-20(2,3)15-8-7-14-12-19-13-16(21(4,5)6)9-10-18(19)17(14)11-15;1-3-8-7-13-6-2-5-10-12(13)11(8)9(4-1)14-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h1-12,14-23H;3-17,19-21H,1-2H3;4-8,10-13H,1-3H3;1-7,12-14H,8-11,15H2;2*5-9,11-16H,1-4H3;7-11,13H,12H2,1-6H3;1-6H,7H2;1-6,8-9H;;;/q-1;2*-2;+1;2*-1;2*+1;-1;;2*+3.
What are the key properties of CID 161165163?
CID 161165163 has a molecular weight of 3370.48 g/mol, XLogP of 44.95, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161165163 is sourced from PubChem (CID 161165163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).