CID 158642578

C142H107FIr3N9O2Pt2-3 — CID 158642578

About CID 158642578

CID 158642578 (PubChem CID 158642578) has the molecular formula C142H107FIr3N9O2Pt2-3 and a molecular weight of 2957.28 g/mol.

Molecular Properties

• Compound Name: CID 158642578
• PubChem CID: 158642578
• Molecular Formula: C142H107FIr3N9O2Pt2-3
• Molecular Weight: 2957.28 g/mol
• Exact Mass: 2957.67
• IUPAC Name: —
• SMILES: CC(C)(C)c1cc(N(c2[c-]c(-c3ccccn3)ccc2)c2cccc(-c3[c-]cccc3)n2)cc(C(C)(C)C)c1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.O=C(C=C(O)c1ccccc1)c1ccccc1.[Ir].[Ir].[Ir].[Pt+2].[Pt+2].[c-]1c(Cc2[c-]c(-c3ccccn3)c3ccccc3c2)cc2ccccc2c1-c1ccccn1.[c-]1ccc(-n2c3ccccc3c3ccccc32)cc1-c1ccccn1.[c-]1ccc2cc3ccccc3cc2c1-c1ccccn1
• InChI: InChI=1S/C36H35N3.C31H20N2.C23H15N2.C19H12N.C18H13FN.C15H12O2.3Ir.2Pt/c1-35(2,3)28-23-29(36(4,5)6)25-31(24-28)39(30-17-12-16-27(22-30)32-18-10-11-21-37-32)34-20-13-19-33(38-34)26-14-8-7-9-15-26;1-3-11-26-24(9-1)18-22(20-28(26)30-13-5-7-15-32-30)17-23-19-25-10-2-4-12-27(25)29(21-23)31-14-6-8-16-33-31;1-3-13-22-19(10-1)20-11-2-4-14-23(20)25(22)18-9-7-8-17(16-18)21-12-5-6-15-24-21;1-2-7-15-13-18-16(12-14(15)6-1)8-5-9-17(18)19-10-3-4-11-20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;;;;/h7-14,16-21,23-25H,1-6H3;1-16,18-19H,17H2;1-7,9-16H;1-8,10-13H;3-5,7-10H,1-2H3;1-11,16H;;;;;/q2*-2;3*-1;;;;;2*+2
• InChIKey: OBBSSKNHAUSHTH-UHFFFAOYSA-N
• XLogP: 35.22
• TPSA: 135.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2957.28
LogP ≤ 5	35.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158642578?

The IUPAC name of CID 158642578 (CID 158642578) is not available.

What is the SMILES notation for CID 158642578?

The canonical SMILES for CID 158642578 is CC(C)(C)c1cc(N(c2[c-]c(-c3ccccn3)ccc2)c2cccc(-c3[c-]cccc3)n2)cc(C(C)(C)C)c1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.O=C(C=C(O)c1ccccc1)c1ccccc1.[Ir].[Ir].[Ir].[Pt+2].[Pt+2].[c-]1c(Cc2[c-]c(-c3ccccn3)c3ccccc3c2)cc2ccccc2c1-c1ccccn1.[c-]1ccc(-n2c3ccccc3c3ccccc32)cc1-c1ccccn1.[c-]1ccc2cc3ccccc3cc2c1-c1ccccn1.

What is the InChIKey of CID 158642578?

The InChIKey is OBBSSKNHAUSHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3.C31H20N2.C23H15N2.C19H12N.C18H13FN.C15H12O2.3Ir.2Pt/c1-35(2,3)28-23-29(36(4,5)6)25-31(24-28)39(30-17-12-16-27(22-30)32-18-10-11-21-37-32)34-20-13-19-33(38-34)26-14-8-7-9-15-26;1-3-11-26-24(9-1)18-22(20-28(26)30-13-5-7-15-32-30)17-23-19-25-10-2-4-12-27(25)29(21-23)31-14-6-8-16-33-31;1-3-13-22-19(10-1)20-11-2-4-14-23(20)25(22)18-9-7-8-17(16-18)21-12-5-6-15-24-21;1-2-7-15-13-18-16(12-14(15)6-1)8-5-9-17(18)19-10-3-4-11-20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;;;;/h7-14,16-21,23-25H,1-6H3;1-16,18-19H,17H2;1-7,9-16H;1-8,10-13H;3-5,7-10H,1-2H3;1-11,16H;;;;;/q2*-2;3*-1;;;;;2*+2.

What are the key properties of CID 158642578?

CID 158642578 has a molecular weight of 2957.28 g/mol, XLogP of 35.22, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158642578 is sourced from PubChem (CID 158642578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).