CID 159793174

C166H133Ir4N16O4S2-3 — CID 159793174

IUPAC—
SMILESCC(C)C1N=CN=C1c1[c-]cc2oc3ccc4cc5ccccc5cc4c3c2c1.CC1N=CN=C1c1[c-]c2sc3ccc4c5ccccc5c5ccccc5c4c3c2cc1.CN1C=CN(c2[c-]ccc(C3CCCCC3)c2)[CH-]1.CN1[CH-]N(c2[c-]cc(-c3cccnc3)cc2)c2ccccc21.Cc1c[c-]c(-c2nccn2C(C)C)cc1C.Cn1ccnc1-c1[c-]cc2oc3c4ccccc4c4ccccc4c3c2c1.Cn1ccnc1-c1[c-]cc2sc3cc4cc5cc6ccccc6cc5cc4cc3c2c1.O=C(O)c1ccc(C2CCCC2)cn1.[Ir+3].[Ir+3].[Ir].[Ir]
InChIInChI=1S/2C28H17N2S.C26H19N2O.C24H15N2O.C19H15N3.C16H20N2.C14H17N2.C11H13NO2.4Ir/c1-16-28(30-15-29-16)17-10-11-23-25(14-17)31-24-13-12-22-20-8-3-2-6-18(20)19-7-4-5-9-21(19)26(22)27(23)24;1-30-9-8-29-28(30)19-6-7-26-24(14-19)25-15-22-12-20-10-17-4-2-3-5-18(17)11-21(20)13-23(22)16-27(25)31-26;1-15(2)25-26(28-14-27-25)19-8-9-22-21(13-19)24-20-12-17-6-4-3-5-16(17)11-18(20)7-10-23(24)29-22;1-26-13-12-25-24(26)15-10-11-21-20(14-15)22-18-8-4-2-6-16(18)17-7-3-5-9-19(17)23(22)27-21;1-21-14-22(19-7-3-2-6-18(19)21)17-10-8-15(9-11-17)16-5-4-12-20-13-16;1-17-10-11-18(13-17)16-9-5-8-15(12-16)14-6-3-2-4-7-14;1-10(2)16-8-7-15-14(16)13-6-5-11(3)12(4)9-13;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;;;;/h2-13,15-16H,1H3;2-5,7-16H,1H3;3-7,9-15,25H,1-2H3;2-9,11-14H,1H3;2-10,12-14H,1H3;5,8,10-14H,2-4,6-7H2,1H3;5,7-10H,1-4H3;5-8H,1-4H2,(H,13,14);;;;/q4*-1;2*-2;-1;;;;2*+3
InChIKeyKOUQCOSVBRCEKS-UHFFFAOYSA-N
MW3249.00 g/mol
LogP42.00
Rot. Bonds13

About CID 159793174

CID 159793174 (PubChem CID 159793174) has the molecular formula C166H133Ir4N16O4S2-3 and a molecular weight of 3249.00 g/mol.

Molecular Properties

Compound NameCID 159793174
PubChem CID159793174
Molecular FormulaC166H133Ir4N16O4S2-3
Molecular Weight3249.00 g/mol
Exact Mass3249.87
IUPAC Name—
SMILESCC(C)C1N=CN=C1c1[c-]cc2oc3ccc4cc5ccccc5cc4c3c2c1.CC1N=CN=C1c1[c-]c2sc3ccc4c5ccccc5c5ccccc5c4c3c2cc1.CN1C=CN(c2[c-]ccc(C3CCCCC3)c2)[CH-]1.CN1[CH-]N(c2[c-]cc(-c3cccnc3)cc2)c2ccccc21.Cc1c[c-]c(-c2nccn2C(C)C)cc1C.Cn1ccnc1-c1[c-]cc2oc3c4ccccc4c4ccccc4c3c2c1.Cn1ccnc1-c1[c-]cc2sc3cc4cc5cc6ccccc6cc5cc4cc3c2c1.O=C(O)c1ccc(C2CCCC2)cn1.[Ir+3].[Ir+3].[Ir].[Ir]
InChIInChI=1S/2C28H17N2S.C26H19N2O.C24H15N2O.C19H15N3.C16H20N2.C14H17N2.C11H13NO2.4Ir/c1-16-28(30-15-29-16)17-10-11-23-25(14-17)31-24-13-12-22-20-8-3-2-6-18(20)19-7-4-5-9-21(19)26(22)27(23)24;1-30-9-8-29-28(30)19-6-7-26-24(14-19)25-15-22-12-20-10-17-4-2-3-5-18(17)11-21(20)13-23(22)16-27(25)31-26;1-15(2)25-26(28-14-27-25)19-8-9-22-21(13-19)24-20-12-17-6-4-3-5-16(17)11-18(20)7-10-23(24)29-22;1-26-13-12-25-24(26)15-10-11-21-20(14-15)22-18-8-4-2-6-16(18)17-7-3-5-9-19(17)23(22)27-21;1-21-14-22(19-7-3-2-6-18(19)21)17-10-8-15(9-11-17)16-5-4-12-20-13-16;1-17-10-11-18(13-17)16-9-5-8-15(12-16)14-6-3-2-4-7-14;1-10(2)16-8-7-15-14(16)13-6-5-11(3)12(4)9-13;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;;;;/h2-13,15-16H,1H3;2-5,7-16H,1H3;3-7,9-15,25H,1-2H3;2-9,11-14H,1H3;2-10,12-14H,1H3;5,8,10-14H,2-4,6-7H2,1H3;5,7-10H,1-4H3;5-8H,1-4H2,(H,13,14);;;;/q4*-1;2*-2;-1;;;;2*+3
InChIKeyKOUQCOSVBRCEKS-UHFFFAOYSA-N
XLogP42.00
TPSA205.22 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003249.00
LogP ≤ 542.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 159793174 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 159793174?
The IUPAC name of CID 159793174 (CID 159793174) is not available.
What is the SMILES notation for CID 159793174?
The canonical SMILES for CID 159793174 is CC(C)C1N=CN=C1c1[c-]cc2oc3ccc4cc5ccccc5cc4c3c2c1.CC1N=CN=C1c1[c-]c2sc3ccc4c5ccccc5c5ccccc5c4c3c2cc1.CN1C=CN(c2[c-]ccc(C3CCCCC3)c2)[CH-]1.CN1[CH-]N(c2[c-]cc(-c3cccnc3)cc2)c2ccccc21.Cc1c[c-]c(-c2nccn2C(C)C)cc1C.Cn1ccnc1-c1[c-]cc2oc3c4ccccc4c4ccccc4c3c2c1.Cn1ccnc1-c1[c-]cc2sc3cc4cc5cc6ccccc6cc5cc4cc3c2c1.O=C(O)c1ccc(C2CCCC2)cn1.[Ir+3].[Ir+3].[Ir].[Ir].
What is the InChIKey of CID 159793174?
The InChIKey is KOUQCOSVBRCEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H17N2S.C26H19N2O.C24H15N2O.C19H15N3.C16H20N2.C14H17N2.C11H13NO2.4Ir/c1-16-28(30-15-29-16)17-10-11-23-25(14-17)31-24-13-12-22-20-8-3-2-6-18(20)19-7-4-5-9-21(19)26(22)27(23)24;1-30-9-8-29-28(30)19-6-7-26-24(14-19)25-15-22-12-20-10-17-4-2-3-5-18(17)11-21(20)13-23(22)16-27(25)31-26;1-15(2)25-26(28-14-27-25)19-8-9-22-21(13-19)24-20-12-17-6-4-3-5-16(17)11-18(20)7-10-23(24)29-22;1-26-13-12-25-24(26)15-10-11-21-20(14-15)22-18-8-4-2-6-16(18)17-7-3-5-9-19(17)23(22)27-21;1-21-14-22(19-7-3-2-6-18(19)21)17-10-8-15(9-11-17)16-5-4-12-20-13-16;1-17-10-11-18(13-17)16-9-5-8-15(12-16)14-6-3-2-4-7-14;1-10(2)16-8-7-15-14(16)13-6-5-11(3)12(4)9-13;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;;;;/h2-13,15-16H,1H3;2-5,7-16H,1H3;3-7,9-15,25H,1-2H3;2-9,11-14H,1H3;2-10,12-14H,1H3;5,8,10-14H,2-4,6-7H2,1H3;5,7-10H,1-4H3;5-8H,1-4H2,(H,13,14);;;;/q4*-1;2*-2;-1;;;;2*+3.
What are the key properties of CID 159793174?
CID 159793174 has a molecular weight of 3249.00 g/mol, XLogP of 42.00, 13 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159793174 is sourced from PubChem (CID 159793174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).