CID 158559309

C149H133Ir4N11O8S4-4 — CID 158559309

About CID 158559309

CID 158559309 (PubChem CID 158559309) has the molecular formula C149H133Ir4N11O8S4-4 and a molecular weight of 3102.91 g/mol.

Molecular Properties

• Compound Name: CID 158559309
• PubChem CID: 158559309
• Molecular Formula: C149H133Ir4N11O8S4-4
• Molecular Weight: 3102.91 g/mol
• Exact Mass: 3103.78
• IUPAC Name: —
• SMILES: CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2c1c1cccc3c4cc5ccccc5cc4n2c13.[c-]1c(-c2ccccn2)sc2c1c1ccnc3c4cc5ccccc5cc4n2c13.[c-]1c(-c2nccc3ccccc23)sc2c1c1cccc3c4cc5ccccc5cc4n2c13.[c-]1c(-c2nccc3ccccc23)sc2c1c1ccnc3c4cc5cnccc5cc4n2c13
• InChI: InChI=1S/C29H15N2S.C27H13N4S.C25H13N2S.C24H12N3S.4C11H20O2.4Ir/c1-2-8-19-15-25-23(14-18(19)7-1)21-10-5-11-22-24-16-26(32-29(24)31(25)28(21)22)27-20-9-4-3-6-17(20)12-13-30-27;1-2-4-18-15(3-1)6-9-29-24(18)23-13-20-19-7-10-30-25-21-11-17-14-28-8-5-16(17)12-22(21)31(26(19)25)27(20)32-23;1-2-7-16-13-22-19(12-15(16)6-1)17-8-5-9-18-20-14-23(21-10-3-4-11-26-21)28-25(20)27(22)24(17)18;1-2-6-15-12-20-18(11-14(15)5-1)22-23-16(8-10-26-22)17-13-21(28-24(17)27(20)23)19-7-3-4-9-25-19;4*1-10(2,3)8(12)7-9(13)11(4,5)6;;;;/h1-15H;1-12,14H;1-13H;1-12H;4*7,12H,1-6H3;;;;/q4*-1
• InChIKey: BAYAOXHTGFSCEW-UHFFFAOYSA-N
• XLogP: 40.49
• TPSA: 257.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3102.91
LogP ≤ 5	40.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158559309?

The IUPAC name of CID 158559309 (CID 158559309) is not available.

What is the SMILES notation for CID 158559309?

The canonical SMILES for CID 158559309 is CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2c1c1cccc3c4cc5ccccc5cc4n2c13.[c-]1c(-c2ccccn2)sc2c1c1ccnc3c4cc5ccccc5cc4n2c13.[c-]1c(-c2nccc3ccccc23)sc2c1c1cccc3c4cc5ccccc5cc4n2c13.[c-]1c(-c2nccc3ccccc23)sc2c1c1ccnc3c4cc5cnccc5cc4n2c13.

What is the InChIKey of CID 158559309?

The InChIKey is BAYAOXHTGFSCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15N2S.C27H13N4S.C25H13N2S.C24H12N3S.4C11H20O2.4Ir/c1-2-8-19-15-25-23(14-18(19)7-1)21-10-5-11-22-24-16-26(32-29(24)31(25)28(21)22)27-20-9-4-3-6-17(20)12-13-30-27;1-2-4-18-15(3-1)6-9-29-24(18)23-13-20-19-7-10-30-25-21-11-17-14-28-8-5-16(17)12-22(21)31(26(19)25)27(20)32-23;1-2-7-16-13-22-19(12-15(16)6-1)17-8-5-9-18-20-14-23(21-10-3-4-11-26-21)28-25(20)27(22)24(17)18;1-2-6-15-12-20-18(11-14(15)5-1)22-23-16(8-10-26-22)17-13-21(28-24(17)27(20)23)19-7-3-4-9-25-19;4*1-10(2,3)8(12)7-9(13)11(4,5)6;;;;/h1-15H;1-12,14H;1-13H;1-12H;4*7,12H,1-6H3;;;;/q4*-1;;;;;;;;.

What are the key properties of CID 158559309?

CID 158559309 has a molecular weight of 3102.91 g/mol, XLogP of 40.49, 8 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158559309 is sourced from PubChem (CID 158559309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).