CID 159557209

C129H93AlIr2N7OPS-3 — CID 159557209

About CID 159557209

CID 159557209 (PubChem CID 159557209) has the molecular formula C129H93AlIr2N7OPS-3 and a molecular weight of 2232.67 g/mol.

Molecular Properties

• Compound Name: CID 159557209
• PubChem CID: 159557209
• Molecular Formula: C129H93AlIr2N7OPS-3
• Molecular Weight: 2232.67 g/mol
• Exact Mass: 2232.61
• IUPAC Name: —
• SMILES: Cc1cccnc1-c1[c-]cccc1.[AlH]Oc1cccc2cccnc12.[H]/P=N/[2H].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C44H32N2.C36H22S.C17H12N.C12H10N.C11H8N.C9H7NO.Al.2Ir.H2NP.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;1-2;/h1-32H;1-22H;1-9,11-13H;2-7,9H,1H3;1-6,8-9H;1-6,11H;;;;1-2H;/q;;3*-1;;+1;;;;/p-1/i/hD
• InChIKey: KRGKSFFWADPGFM-DYCDLGHISA-M
• XLogP: 35.39
• TPSA: 91.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2232.67
LogP ≤ 5	35.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159557209?

The IUPAC name of CID 159557209 (CID 159557209) is not available.

What is the SMILES notation for CID 159557209?

The canonical SMILES for CID 159557209 is Cc1cccnc1-c1[c-]cccc1.[AlH]Oc1cccc2cccnc12.[H]/P=N/[2H].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.

What is the InChIKey of CID 159557209?

The InChIKey is KRGKSFFWADPGFM-DYCDLGHISA-M. The full InChI is InChI=1S/C44H32N2.C36H22S.C17H12N.C12H10N.C11H8N.C9H7NO.Al.2Ir.H2NP.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;1-2;/h1-32H;1-22H;1-9,11-13H;2-7,9H,1H3;1-6,8-9H;1-6,11H;;;;1-2H;/q;;3*-1;;+1;;;;/p-1/i/hD.

What are the key properties of CID 159557209?

CID 159557209 has a molecular weight of 2232.67 g/mol, XLogP of 35.39, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159557209 is sourced from PubChem (CID 159557209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).