CID 59358486

C79H50IrN6O3S2-2 — CID 59358486

IUPAC—
SMILESCCC(Cc1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-c4cc5c6ccc[c-]c6n6nccc6c5s4)cc3c2c1)OC.[Ir].[c-]1cccc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)sc3c3ccnn3c12
InChIInChI=1S/C42H30N3O2S.C37H20N3OS.Ir/c1-3-28(46-2)20-25-12-15-36-31(21-25)29-8-4-6-10-35(29)44(36)27-14-17-40-33(23-27)32-22-26(13-16-39(32)47-40)41-24-34-30-9-5-7-11-37(30)45-38(18-19-43-45)42(34)48-41;1-4-10-30-24(7-1)25-8-2-5-11-31(25)39(30)23-14-16-35-28(20-23)27-19-22(13-15-34(27)41-35)36-21-29-26-9-3-6-12-32(26)40-33(17-18-38-40)37(29)42-36;/h4-10,12-19,21-24,28H,3,20H2,1-2H3;1-11,13-21H;/q2*-1;
InChIKeyYTRCEZLSPHJNMU-UHFFFAOYSA-N
MW1387.66 g/mol
LogP21.30
Rot. Bonds8

About CID 59358486

CID 59358486 (PubChem CID 59358486) has the molecular formula C79H50IrN6O3S2-2 and a molecular weight of 1387.66 g/mol.

Molecular Properties

Compound NameCID 59358486
PubChem CID59358486
Molecular FormulaC79H50IrN6O3S2-2
Molecular Weight1387.66 g/mol
Exact Mass1387.30
IUPAC Name—
SMILESCCC(Cc1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-c4cc5c6ccc[c-]c6n6nccc6c5s4)cc3c2c1)OC.[Ir].[c-]1cccc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)sc3c3ccnn3c12
InChIInChI=1S/C42H30N3O2S.C37H20N3OS.Ir/c1-3-28(46-2)20-25-12-15-36-31(21-25)29-8-4-6-10-35(29)44(36)27-14-17-40-33(23-27)32-22-26(13-16-39(32)47-40)41-24-34-30-9-5-7-11-37(30)45-38(18-19-43-45)42(34)48-41;1-4-10-30-24(7-1)25-8-2-5-11-31(25)39(30)23-14-16-35-28(20-23)27-19-22(13-15-34(27)41-35)36-21-29-26-9-3-6-12-32(26)40-33(17-18-38-40)37(29)42-36;/h4-10,12-19,21-24,28H,3,20H2,1-2H3;1-11,13-21H;/q2*-1;
InChIKeyYTRCEZLSPHJNMU-UHFFFAOYSA-N
XLogP21.30
TPSA79.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001387.66
LogP ≤ 521.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 157304164
CID 157304164
8-[8-(8-Phenyldibenzothiophen-2-yl)dibenzofuran-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57544120
9-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]-3-[8-(2-pyridin-2-ylphenyl)dibenzothiophen-2-yl]carbazole
CID 57958268
5-[8-[3-(8-Pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]dibenzothiophen-2-yl]pyrido[3,2-b]indole
CID 57958322
6-[4-[3-(8-Carbazol-9-yldibenzofuran-4-yl)carbazol-9-yl]-8-(8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)dibenzofuran-2-yl]-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58099555
2-[6-(1,3,4-Oxadiazol-2-yl)-9-[8-(8-thiophen-2-yldibenzofuran-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-1,3,4-oxadiazole
CID 58501580
3-(2-Pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole
CID 58501588
5-Dibenzofuran-2-yl-8-(8-pyridin-2-yldibenzothiophen-2-yl)pyrido[4,3-b]indole
CID 58501593
8-[8-[3-[8-(4,8,12-Triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58511162
CID 59358299
CID 59358299
CID 59358317
CID 59358317
9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide)
CID 59358347

Frequently Asked Questions

What is the IUPAC name of CID 59358486?
The IUPAC name of CID 59358486 (CID 59358486) is not available.
What is the SMILES notation for CID 59358486?
The canonical SMILES for CID 59358486 is CCC(Cc1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-c4cc5c6ccc[c-]c6n6nccc6c5s4)cc3c2c1)OC.[Ir].[c-]1cccc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)sc3c3ccnn3c12.
What is the InChIKey of CID 59358486?
The InChIKey is YTRCEZLSPHJNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N3O2S.C37H20N3OS.Ir/c1-3-28(46-2)20-25-12-15-36-31(21-25)29-8-4-6-10-35(29)44(36)27-14-17-40-33(23-27)32-22-26(13-16-39(32)47-40)41-24-34-30-9-5-7-11-37(30)45-38(18-19-43-45)42(34)48-41;1-4-10-30-24(7-1)25-8-2-5-11-31(25)39(30)23-14-16-35-28(20-23)27-19-22(13-15-34(27)41-35)36-21-29-26-9-3-6-12-32(26)40-33(17-18-38-40)37(29)42-36;/h4-10,12-19,21-24,28H,3,20H2,1-2H3;1-11,13-21H;/q2*-1;.
What are the key properties of CID 59358486?
CID 59358486 has a molecular weight of 1387.66 g/mol, XLogP of 21.30, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358486 is sourced from PubChem (CID 59358486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).