CID 161317382

C178H132Ir4N6O4-6 — CID 161317382

About CID 161317382

CID 161317382 (PubChem CID 161317382) has the molecular formula C178H132Ir4N6O4-6 and a molecular weight of 3187.92 g/mol.

Molecular Properties

• Compound Name: CID 161317382
• PubChem CID: 161317382
• Molecular Formula: C178H132Ir4N6O4-6
• Molecular Weight: 3187.92 g/mol
• Exact Mass: 3188.89
• IUPAC Name: —
• SMILES: CC(=O)C=C(C)O.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.O=C(C=C(O)c1ccccc1)c1ccccc1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/4C32H22N.C18H14N.C15H12O2.C12H10N.C5H8O2.4Ir/c1-32(2)29-15-14-20(31-13-7-8-16-33-31)17-27(29)28-18-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)26(25)19-30(28)32;3*1-32(2)27-16-14-20(29-13-7-8-18-33-29)19-26(27)31-28(32)17-15-25-23-11-4-3-9-21(23)22-10-5-6-12-24(22)30(25)31;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-4(6)3-5(2)7;;;;/h4*3-13,15-19H,1-2H3;2-10,12-13H,1H3;1-11,16H;2-7,9H,1H3;3,6H,1-2H3;;;;/q5*-1;;-1
• InChIKey: XTPWIRDXUIPBCK-UHFFFAOYSA-N
• XLogP: 45.14
• TPSA: 151.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3187.92
LogP ≤ 5	45.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161317382?

The IUPAC name of CID 161317382 (CID 161317382) is not available.

What is the SMILES notation for CID 161317382?

The canonical SMILES for CID 161317382 is CC(=O)C=C(C)O.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.O=C(C=C(O)c1ccccc1)c1ccccc1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of CID 161317382?

The InChIKey is XTPWIRDXUIPBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C32H22N.C18H14N.C15H12O2.C12H10N.C5H8O2.4Ir/c1-32(2)29-15-14-20(31-13-7-8-16-33-31)17-27(29)28-18-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)26(25)19-30(28)32;3*1-32(2)27-16-14-20(29-13-7-8-18-33-29)19-26(27)31-28(32)17-15-25-23-11-4-3-9-21(23)22-10-5-6-12-24(22)30(25)31;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-4(6)3-5(2)7;;;;/h4*3-13,15-19H,1-2H3;2-10,12-13H,1H3;1-11,16H;2-7,9H,1H3;3,6H,1-2H3;;;;/q5*-1;;-1;;;;;.

What are the key properties of CID 161317382?

CID 161317382 has a molecular weight of 3187.92 g/mol, XLogP of 45.14, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161317382 is sourced from PubChem (CID 161317382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).