CID 159543252

C209H120Ir6N22O5S3-6 — CID 159543252

IUPAC—
SMILESCc1cc2c3ccc[c-]c3n3ncc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)c3c2s1.Cc1cc2c3ccc[c-]c3n3ncc(-n4c5ccccc5c5ccccc54)c3c2o1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)sc3c3ccnn3c12.[c-]1cccc2c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)oc3c3ccnn3c12.[c-]1cccc2c3nc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)oc3c3ccnn3c12.[c-]1ccnc2c3c(-n4c5ccccc5c5ccccc54)sc(-n4c5ccccc5c5ccccc54)c3c3ccnn3c12
InChIInChI=1S/C42H23N4O2.C37H20N3OS.C37H22N3O.C36H20N5S.C31H19N4S.C26H16N3O.6Ir/c1-4-13-34-29(10-1)32-23-25(26-17-19-39-33(24-26)30-11-3-6-15-38(30)47-39)16-18-35(32)45(34)28-9-7-8-27(22-28)42-44-40-31-12-2-5-14-36(31)46-37(20-21-43-46)41(40)48-42;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;1-2-11-27(12-3-1)39-32-15-6-4-13-28(32)30-22-25(17-18-33(30)39)24-9-8-10-26(21-24)36-23-31-29-14-5-7-16-34(29)40-35(19-20-38-40)37(31)41-36;1-5-14-26-22(10-1)23-11-2-6-15-27(23)39(26)35-32-30-19-21-38-41(30)31-18-9-20-37-34(31)33(32)36(42-35)40-28-16-7-3-12-24(28)25-13-4-8-17-29(25)40;1-19-16-24-22-9-3-5-11-28(22)35-30(31(24)36-19)25(18-33-35)20-13-14-27-23(17-20)21-8-2-4-10-26(21)34(27)29-12-6-7-15-32-29;1-16-14-20-19-10-4-7-13-23(19)29-25(26(20)30-16)24(15-27-29)28-21-11-5-2-8-17(21)18-9-3-6-12-22(18)28;;;;;;/h1-13,15-24H;1-11,13-21H;1-15,17-23H;1-17,19-21H;2-10,12-18H,1H3;2-12,14-15H,1H3;;;;;;/q6*-1;;;;;;
InChIKeyHXNWHHIGCKSJAS-UHFFFAOYSA-N
MW4268.91 g/mol
LogP53.88
Rot. Bonds13

About CID 159543252

CID 159543252 (PubChem CID 159543252) has the molecular formula C209H120Ir6N22O5S3-6 and a molecular weight of 4268.91 g/mol.

Molecular Properties

Compound NameCID 159543252
PubChem CID159543252
Molecular FormulaC209H120Ir6N22O5S3-6
Molecular Weight4268.91 g/mol
Exact Mass4270.68
IUPAC Name—
SMILESCc1cc2c3ccc[c-]c3n3ncc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)c3c2s1.Cc1cc2c3ccc[c-]c3n3ncc(-n4c5ccccc5c5ccccc54)c3c2o1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)sc3c3ccnn3c12.[c-]1cccc2c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)oc3c3ccnn3c12.[c-]1cccc2c3nc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)oc3c3ccnn3c12.[c-]1ccnc2c3c(-n4c5ccccc5c5ccccc54)sc(-n4c5ccccc5c5ccccc54)c3c3ccnn3c12
InChIInChI=1S/C42H23N4O2.C37H20N3OS.C37H22N3O.C36H20N5S.C31H19N4S.C26H16N3O.6Ir/c1-4-13-34-29(10-1)32-23-25(26-17-19-39-33(24-26)30-11-3-6-15-38(30)47-39)16-18-35(32)45(34)28-9-7-8-27(22-28)42-44-40-31-12-2-5-14-36(31)46-37(20-21-43-46)41(40)48-42;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;1-2-11-27(12-3-1)39-32-15-6-4-13-28(32)30-22-25(17-18-33(30)39)24-9-8-10-26(21-24)36-23-31-29-14-5-7-16-34(29)40-35(19-20-38-40)37(31)41-36;1-5-14-26-22(10-1)23-11-2-6-15-27(23)39(26)35-32-30-19-21-38-41(30)31-18-9-20-37-34(31)33(32)36(42-35)40-28-16-7-3-12-24(28)25-13-4-8-17-29(25)40;1-19-16-24-22-9-3-5-11-28(22)35-30(31(24)36-19)25(18-33-35)20-13-14-27-23(17-20)21-8-2-4-10-26(21)34(27)29-12-6-7-15-32-29;1-16-14-20-19-10-4-7-13-23(19)29-25(26(20)30-16)24(15-27-29)28-21-11-5-2-8-17(21)18-9-3-6-12-22(18)28;;;;;;/h1-13,15-24H;1-11,13-21H;1-15,17-23H;1-17,19-21H;2-10,12-18H,1H3;2-12,14-15H,1H3;;;;;;/q6*-1;;;;;;
InChIKeyHXNWHHIGCKSJAS-UHFFFAOYSA-N
XLogP53.88
TPSA242.68 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds13
Heavy Atoms245
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004268.91
LogP ≤ 553.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze CID 159543252 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159543252?
The IUPAC name of CID 159543252 (CID 159543252) is not available.
What is the SMILES notation for CID 159543252?
The canonical SMILES for CID 159543252 is Cc1cc2c3ccc[c-]c3n3ncc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)c3c2s1.Cc1cc2c3ccc[c-]c3n3ncc(-n4c5ccccc5c5ccccc54)c3c2o1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)sc3c3ccnn3c12.[c-]1cccc2c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)oc3c3ccnn3c12.[c-]1cccc2c3nc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)oc3c3ccnn3c12.[c-]1ccnc2c3c(-n4c5ccccc5c5ccccc54)sc(-n4c5ccccc5c5ccccc54)c3c3ccnn3c12.
What is the InChIKey of CID 159543252?
The InChIKey is HXNWHHIGCKSJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N4O2.C37H20N3OS.C37H22N3O.C36H20N5S.C31H19N4S.C26H16N3O.6Ir/c1-4-13-34-29(10-1)32-23-25(26-17-19-39-33(24-26)30-11-3-6-15-38(30)47-39)16-18-35(32)45(34)28-9-7-8-27(22-28)42-44-40-31-12-2-5-14-36(31)46-37(20-21-43-46)41(40)48-42;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;1-2-11-27(12-3-1)39-32-15-6-4-13-28(32)30-22-25(17-18-33(30)39)24-9-8-10-26(21-24)36-23-31-29-14-5-7-16-34(29)40-35(19-20-38-40)37(31)41-36;1-5-14-26-22(10-1)23-11-2-6-15-27(23)39(26)35-32-30-19-21-38-41(30)31-18-9-20-37-34(31)33(32)36(42-35)40-28-16-7-3-12-24(28)25-13-4-8-17-29(25)40;1-19-16-24-22-9-3-5-11-28(22)35-30(31(24)36-19)25(18-33-35)20-13-14-27-23(17-20)21-8-2-4-10-26(21)34(27)29-12-6-7-15-32-29;1-16-14-20-19-10-4-7-13-23(19)29-25(26(20)30-16)24(15-27-29)28-21-11-5-2-8-17(21)18-9-3-6-12-22(18)28;;;;;;/h1-13,15-24H;1-11,13-21H;1-15,17-23H;1-17,19-21H;2-10,12-18H,1H3;2-12,14-15H,1H3;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 159543252?
CID 159543252 has a molecular weight of 4268.91 g/mol, XLogP of 53.88, 13 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159543252 is sourced from PubChem (CID 159543252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).