CID 157225149

C168H109F3Ir4N9O4S-7 — CID 157225149

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 Name: CID 157225149
• PubChem CID: 157225149
• Molecular Formula: C168H109F3Ir4N9O4S-7
• Molecular Weight: 3175.71 g/mol
• Exact Mass: 3176.68
• IUPAC Name: —
• SMILES: 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
• InChI: 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
• InChIKey: LBIYIRICUGAIJK-UHFFFAOYSA-N
• XLogP: 45.62
• TPSA: 152.65 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3175.71
LogP ≤ 5	45.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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'}

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).