iridium(3+);tris(1-phenylisoquinoline);11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]

C80H50IrN5O2S2+2 — CID 161160476

IUPACiridium(3+);tris(1-phenylisoquinoline);11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]
SMILES[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1ccc2c3c(ccc2c1)-c1sc2ccccc2[n+]1C1(O3)Oc2c(ccc3ccccc23)-c2sc3ccccc3[n+]21
InChIInChI=1S/C35H20N2O2S2.3C15H10N.Ir/c1-3-11-23-21(9-1)17-19-25-31(23)38-35(36-27-13-5-7-15-29(27)40-33(25)36)37-28-14-6-8-16-30(28)41-34(37)26-20-18-22-10-2-4-12-24(22)32(26)39-35;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-20H;3*1-7,9-11H;/q+2;3*-1;+3
InChIKeyCDXALPMRMJWBFB-UHFFFAOYSA-N
MW1369.66 g/mol
LogP19.34
Rot. Bonds3

About iridium(3+);tris(1-phenylisoquinoline);11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]

iridium(3+);tris(1-phenylisoquinoline);11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene] (PubChem CID 161160476) has the molecular formula C80H50IrN5O2S2+2 and a molecular weight of 1369.66 g/mol. Its IUPAC name is iridium(3+);tris(1-phenylisoquinoline);11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene].

Molecular Properties

Compound Nameiridium(3+);tris(1-phenylisoquinoline);11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]
PubChem CID161160476
Molecular FormulaC80H50IrN5O2S2+2
Molecular Weight1369.66 g/mol
Exact Mass1369.30
IUPAC Nameiridium(3+);tris(1-phenylisoquinoline);11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]
SMILES[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1ccc2c3c(ccc2c1)-c1sc2ccccc2[n+]1C1(O3)Oc2c(ccc3ccccc23)-c2sc3ccccc3[n+]21
InChIInChI=1S/C35H20N2O2S2.3C15H10N.Ir/c1-3-11-23-21(9-1)17-19-25-31(23)38-35(36-27-13-5-7-15-29(27)40-33(25)36)37-28-14-6-8-16-30(28)41-34(37)26-20-18-22-10-2-4-12-24(22)32(26)39-35;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-20H;3*1-7,9-11H;/q+2;3*-1;+3
InChIKeyCDXALPMRMJWBFB-UHFFFAOYSA-N
XLogP19.34
TPSA64.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001369.66
LogP ≤ 519.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze iridium(3+);tris(1-phenylisoquinoline);11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2'-Naphthalen-2-yl-2-(7-spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-pyrido[1,2-c][1,3]benzothiazin-7-ium]-10-ylnaphthalen-2-yl)spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
CID 90937452
2'-(8-Methylcyclodeca-1,4,6,9-tetraen-1-yl)-2-naphthalen-2-ylspiro[8,9-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
CID 91304455
2,2'-Dinaphthalen-2-yl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
CID 91463545
11,11'-Spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]
CID 91804214
3-Oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium];2,2'-spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]
CID 157472740
Beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
CID 159856453
Beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);iridium(3+);tris(1-phenylisoquinoline);1-[phenyl(pyren-1-yl)phosphoryl]pyrene
CID 161098885
11,11'-Spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene]
CID 164809145

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(1-phenylisoquinoline);11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]?
The IUPAC name of iridium(3+);tris(1-phenylisoquinoline);11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene] (CID 161160476) is iridium(3+);tris(1-phenylisoquinoline);11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene].
What is the SMILES notation for iridium(3+);tris(1-phenylisoquinoline);11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]?
The canonical SMILES for iridium(3+);tris(1-phenylisoquinoline);11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene] is [Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1ccc2c3c(ccc2c1)-c1sc2ccccc2[n+]1C1(O3)Oc2c(ccc3ccccc23)-c2sc3ccccc3[n+]21.
What is the InChIKey of iridium(3+);tris(1-phenylisoquinoline);11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]?
The InChIKey is CDXALPMRMJWBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N2O2S2.3C15H10N.Ir/c1-3-11-23-21(9-1)17-19-25-31(23)38-35(36-27-13-5-7-15-29(27)40-33(25)36)37-28-14-6-8-16-30(28)41-34(37)26-20-18-22-10-2-4-12-24(22)32(26)39-35;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-20H;3*1-7,9-11H;/q+2;3*-1;+3.
What are the key properties of iridium(3+);tris(1-phenylisoquinoline);11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]?
iridium(3+);tris(1-phenylisoquinoline);11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene] has a molecular weight of 1369.66 g/mol, XLogP of 19.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(1-phenylisoquinoline);11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene] is sourced from PubChem (CID 161160476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).