CID 158101235

C133H134BF2Ir4N6O5-2 — CID 158101235

About CID 158101235

CID 158101235 (PubChem CID 158101235) has the molecular formula C133H134BF2Ir4N6O5-2 and a molecular weight of 2714.25 g/mol.

Molecular Properties

• Compound Name: CID 158101235
• PubChem CID: 158101235
• Molecular Formula: C133H134BF2Ir4N6O5-2
• Molecular Weight: 2714.25 g/mol
• Exact Mass: 2715.90
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.CCc1c[c-]c(-c2nccc3ccccc23)cc1.COc1ccc(/C(=C2/N=C(c3ccc(C(C)(C)C)cc3)C=C2c2ccc(C(C)(C)C)cc2)c2[nH]c(-c3ccc(C(C)(C)C)cc3)cc2-c2ccc(C(C)(C)C)cc2)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.F[B]F.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C56H62N2O.C19H18N.C17H14N.C16H12N.C15H10N.2C5H8O2.BF2.4Ir/c1-53(2,3)41-24-14-36(15-25-41)46-34-48(38-18-28-43(29-19-38)55(7,8)9)57-51(46)50(40-22-32-45(59-13)33-23-40)52-47(37-16-26-42(27-17-37)54(4,5)6)35-49(58-52)39-20-30-44(31-21-39)56(10,11)12;1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;1-2-13-7-9-15(10-8-13)17-16-6-4-3-5-14(16)11-12-18-17;1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-4(6)3-5(2)7;2-1-3;;;;/h14-35,57H,1-13H3;4-7,9-13H,1-3H3;3-9,11-12H,2H2,1H3;2-8,10-11H,1H3;1-7,9-11H;2*3,6H,1-2H3;;;;;/q;4*-1;;;;;;;/p+2/b52-50-
• InChIKey: CHHWHJLCUILRQU-ZMRLTZIYSA-P
• XLogP: 34.35
• TPSA: 172.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2714.25
LogP ≤ 5	34.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158101235?

The IUPAC name of CID 158101235 (CID 158101235) is not available.

What is the SMILES notation for CID 158101235?

The canonical SMILES for CID 158101235 is CC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.CCc1c[c-]c(-c2nccc3ccccc23)cc1.COc1ccc(/C(=C2/N=C(c3ccc(C(C)(C)C)cc3)C=C2c2ccc(C(C)(C)C)cc2)c2[nH]c(-c3ccc(C(C)(C)C)cc3)cc2-c2ccc(C(C)(C)C)cc2)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.F[B]F.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of CID 158101235?

The InChIKey is CHHWHJLCUILRQU-ZMRLTZIYSA-P. The full InChI is InChI=1S/C56H62N2O.C19H18N.C17H14N.C16H12N.C15H10N.2C5H8O2.BF2.4Ir/c1-53(2,3)41-24-14-36(15-25-41)46-34-48(38-18-28-43(29-19-38)55(7,8)9)57-51(46)50(40-22-32-45(59-13)33-23-40)52-47(37-16-26-42(27-17-37)54(4,5)6)35-49(58-52)39-20-30-44(31-21-39)56(10,11)12;1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;1-2-13-7-9-15(10-8-13)17-16-6-4-3-5-14(16)11-12-18-17;1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-4(6)3-5(2)7;2-1-3;;;;/h14-35,57H,1-13H3;4-7,9-13H,1-3H3;3-9,11-12H,2H2,1H3;2-8,10-11H,1H3;1-7,9-11H;2*3,6H,1-2H3;;;;;/q;4*-1;;;;;;;/p+2/b52-50-;;;;;;;;;;;.

What are the key properties of CID 158101235?

CID 158101235 has a molecular weight of 2714.25 g/mol, XLogP of 34.35, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158101235 is sourced from PubChem (CID 158101235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).