CID 159799959

C146H95F15Ir3N7O4-2 — CID 159799959

About CID 159799959

CID 159799959 (PubChem CID 159799959) has the molecular formula C146H95F15Ir3N7O4-2 and a molecular weight of 2873.03 g/mol.

Molecular Properties

• Compound Name: CID 159799959
• PubChem CID: 159799959
• Molecular Formula: C146H95F15Ir3N7O4-2
• Molecular Weight: 2873.03 g/mol
• Exact Mass: 2873.61
• IUPAC Name: —
• SMILES: CC1(C)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2ccc3c4ccccc4c4ccccc4c3c21.Cc1[c-]c(N2[CH-]N(c3cc(C)cc(C(F)(F)F)c3)c3ccccc32)cc(C(F)(F)F)c1.O=C(O)c1ccc(C(F)(F)F)cn1.O=C(O)c1ncc(C(F)(F)F)cc1C(F)(F)F.[Ir+3].[Ir].[Ir]
• InChI: InChI=1S/3C36H24N.C23H16F6N2.C8H3F6NO2.C7H4F3NO2.3Ir/c1-36(2)32-19-23(33-20-22-9-3-4-10-24(22)21-37-33)15-16-28(32)31-18-17-30-27-13-6-5-11-25(27)26-12-7-8-14-29(26)34(30)35(31)36;2*1-36(2)31-18-17-29-27-13-6-5-11-25(27)26-12-7-8-14-28(26)34(29)35(31)30-16-15-23(19-32(30)36)33-20-22-9-3-4-10-24(22)21-37-33;1-14-7-16(22(24,25)26)11-18(9-14)30-13-31(21-6-4-3-5-20(21)30)19-10-15(2)8-17(12-19)23(27,28)29;9-7(10,11)3-1-4(8(12,13)14)5(6(16)17)15-2-3;8-7(9,10)4-1-2-5(6(12)13)11-3-4;;;/h3*3-14,16-21H,1-2H3;3-9,11-13H,1-2H3;1-2H,(H,16,17);1-3H,(H,12,13);;;/q3*-1;-2;;;;;+3
• InChIKey: WGNZBLNTJBXPOI-UHFFFAOYSA-N
• XLogP: 40.56
• TPSA: 145.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2873.03
LogP ≤ 5	40.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159799959?

The IUPAC name of CID 159799959 (CID 159799959) is not available.

What is the SMILES notation for CID 159799959?

The canonical SMILES for CID 159799959 is CC1(C)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2ccc3c4ccccc4c4ccccc4c3c21.Cc1[c-]c(N2[CH-]N(c3cc(C)cc(C(F)(F)F)c3)c3ccccc32)cc(C(F)(F)F)c1.O=C(O)c1ccc(C(F)(F)F)cn1.O=C(O)c1ncc(C(F)(F)F)cc1C(F)(F)F.[Ir+3].[Ir].[Ir].

What is the InChIKey of CID 159799959?

The InChIKey is WGNZBLNTJBXPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C36H24N.C23H16F6N2.C8H3F6NO2.C7H4F3NO2.3Ir/c1-36(2)32-19-23(33-20-22-9-3-4-10-24(22)21-37-33)15-16-28(32)31-18-17-30-27-13-6-5-11-25(27)26-12-7-8-14-29(26)34(30)35(31)36;2*1-36(2)31-18-17-29-27-13-6-5-11-25(27)26-12-7-8-14-28(26)34(29)35(31)30-16-15-23(19-32(30)36)33-20-22-9-3-4-10-24(22)21-37-33;1-14-7-16(22(24,25)26)11-18(9-14)30-13-31(21-6-4-3-5-20(21)30)19-10-15(2)8-17(12-19)23(27,28)29;9-7(10,11)3-1-4(8(12,13)14)5(6(16)17)15-2-3;8-7(9,10)4-1-2-5(6(12)13)11-3-4;;;/h3*3-14,16-21H,1-2H3;3-9,11-13H,1-2H3;1-2H,(H,16,17);1-3H,(H,12,13);;;/q3*-1;-2;;;;;+3.

What are the key properties of CID 159799959?

CID 159799959 has a molecular weight of 2873.03 g/mol, XLogP of 40.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159799959 is sourced from PubChem (CID 159799959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).