CID 157225149

C168H109F3Ir4N9O4S-7 — CID 157225149

IUPAC—
SMILESCC(C)c1ccc(-c2[c-]ccc3sc4c5cc6ccccc6cc5ccc4c23)nc1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.Cc1ccnc(-c2[c-]ccc3c2oc2cc4c5c(cccc5c23)C=CC4)c1.Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.FC(F)(F)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir].[Ir].[Ir].[Ir].[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1
InChIInChI=1S/2C29H16NO.C28H20NS.C25H16NO.C20H16NO.C19H12F3N2.C18H13N2.4Ir/c2*1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;1-17(2)21-11-13-25(29-16-21)22-8-5-9-26-27(22)23-12-10-20-14-18-6-3-4-7-19(18)15-24(20)28(23)30-26;1-15-11-12-26-21(13-15)18-8-4-10-20-24-19-9-3-6-16-5-2-7-17(23(16)19)14-22(24)27-25(18)20;1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;20-19(21,22)12-24-17-10-2-1-6-13(17)14-7-5-8-15(18(14)24)16-9-3-4-11-23-16;1-20-17-11-3-2-7-13(17)14-8-6-9-15(18(14)20)16-10-4-5-12-19-16;;;;/h2*1-11,13-17H;3-7,9-17H,1-2H3;2-6,9-14H,7H2,1H3;3-7,9-13H,1-2H3;1-7,9-11H,12H2;2-8,10-12H,1H3;;;;/q7*-1;;;;
InChIKeyLBIYIRICUGAIJK-UHFFFAOYSA-N
MW3175.71 g/mol
LogP45.62
Rot. Bonds10

About CID 157225149

CID 157225149 (PubChem CID 157225149) has the molecular formula C168H109F3Ir4N9O4S-7 and a molecular weight of 3175.71 g/mol.

Molecular Properties

Compound NameCID 157225149
PubChem CID157225149
Molecular FormulaC168H109F3Ir4N9O4S-7
Molecular Weight3175.71 g/mol
Exact Mass3176.68
IUPAC Name—
SMILESCC(C)c1ccc(-c2[c-]ccc3sc4c5cc6ccccc6cc5ccc4c23)nc1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.Cc1ccnc(-c2[c-]ccc3c2oc2cc4c5c(cccc5c23)C=CC4)c1.Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.FC(F)(F)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir].[Ir].[Ir].[Ir].[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1
InChIInChI=1S/2C29H16NO.C28H20NS.C25H16NO.C20H16NO.C19H12F3N2.C18H13N2.4Ir/c2*1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;1-17(2)21-11-13-25(29-16-21)22-8-5-9-26-27(22)23-12-10-20-14-18-6-3-4-7-19(18)15-24(20)28(23)30-26;1-15-11-12-26-21(13-15)18-8-4-10-20-24-19-9-3-6-16-5-2-7-17(23(16)19)14-22(24)27-25(18)20;1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;20-19(21,22)12-24-17-10-2-1-6-13(17)14-7-5-8-15(18(14)24)16-9-3-4-11-23-16;1-20-17-11-3-2-7-13(17)14-8-6-9-15(18(14)20)16-10-4-5-12-19-16;;;;/h2*1-11,13-17H;3-7,9-17H,1-2H3;2-6,9-14H,7H2,1H3;3-7,9-13H,1-2H3;1-7,9-11H,12H2;2-8,10-12H,1H3;;;;/q7*-1;;;;
InChIKeyLBIYIRICUGAIJK-UHFFFAOYSA-N
XLogP45.62
TPSA152.65 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003175.71
LogP ≤ 545.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 157225149 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 157225149?
The IUPAC name of CID 157225149 (CID 157225149) is not available.
What is the SMILES notation for CID 157225149?
The canonical SMILES for CID 157225149 is CC(C)c1ccc(-c2[c-]ccc3sc4c5cc6ccccc6cc5ccc4c23)nc1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.Cc1ccnc(-c2[c-]ccc3c2oc2cc4c5c(cccc5c23)C=CC4)c1.Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.FC(F)(F)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir].[Ir].[Ir].[Ir].[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.
What is the InChIKey of CID 157225149?
The InChIKey is LBIYIRICUGAIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H16NO.C28H20NS.C25H16NO.C20H16NO.C19H12F3N2.C18H13N2.4Ir/c2*1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;1-17(2)21-11-13-25(29-16-21)22-8-5-9-26-27(22)23-12-10-20-14-18-6-3-4-7-19(18)15-24(20)28(23)30-26;1-15-11-12-26-21(13-15)18-8-4-10-20-24-19-9-3-6-16-5-2-7-17(23(16)19)14-22(24)27-25(18)20;1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;20-19(21,22)12-24-17-10-2-1-6-13(17)14-7-5-8-15(18(14)24)16-9-3-4-11-23-16;1-20-17-11-3-2-7-13(17)14-8-6-9-15(18(14)20)16-10-4-5-12-19-16;;;;/h2*1-11,13-17H;3-7,9-17H,1-2H3;2-6,9-14H,7H2,1H3;3-7,9-13H,1-2H3;1-7,9-11H,12H2;2-8,10-12H,1H3;;;;/q7*-1;;;;.
What are the key properties of CID 157225149?
CID 157225149 has a molecular weight of 3175.71 g/mol, XLogP of 45.62, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157225149 is sourced from PubChem (CID 157225149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).