CID 159349587

C120H89F27Ir3N31O-15 — CID 159349587

About CID 159349587

CID 159349587 (PubChem CID 159349587) has the molecular formula C120H89F27Ir3N31O-15 and a molecular weight of 3070.84 g/mol.

Molecular Properties

• Compound Name: CID 159349587
• PubChem CID: 159349587
• Molecular Formula: C120H89F27Ir3N31O-15
• Molecular Weight: 3070.84 g/mol
• Exact Mass: 3071.64
• IUPAC Name: —
• SMILES: CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1cc(C)c(N(c2cccc(-n3c4[c-]cc(C(F)(F)F)cc4c4cc(C)ccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(C(C)(C)c2cc(C(F)(F)F)n[n-]2)n1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(Oc2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C32H23F6N5.C26H18F6N4.C23H12F6N4O.3C13H12F3N6.3Ir/c1-17-8-10-24-22(14-17)23-15-21(31(33,34)35)9-11-25(23)42(24)27-6-5-7-28(39-27)43(29-16-26(40-41-29)32(36,37)38)30-19(3)12-18(2)13-20(30)4;1-14-7-9-18-16(11-14)17-12-15(25(27,28)29)8-10-19(17)36(18)23-6-4-5-20(33-23)24(2,3)21-13-22(35-34-21)26(30,31)32;1-12-5-7-16-14(9-12)15-10-13(22(24,25)26)6-8-17(15)33(16)19-3-2-4-20(30-19)34-21-11-18(31-32-21)23(27,28)29;3*1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;;;/h5-10,12-16H,1-4H3;4-9,11-13H,1-3H3;2-7,9-11H,1H3;3*3-4,6-9H,1-2H3;;;/q3*-2;3*-3
• InChIKey: KLAZSCNJEAAUJS-UHFFFAOYSA-N
• XLogP: 28.94
• TPSA: 259.94 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3070.84
LogP ≤ 5	28.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159349587?

The IUPAC name of CID 159349587 (CID 159349587) is not available.

What is the SMILES notation for CID 159349587?

The canonical SMILES for CID 159349587 is CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1cc(C)c(N(c2cccc(-n3c4[c-]cc(C(F)(F)F)cc4c4cc(C)ccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(C(C)(C)c2cc(C(F)(F)F)n[n-]2)n1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(Oc2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir].

What is the InChIKey of CID 159349587?

The InChIKey is KLAZSCNJEAAUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F6N5.C26H18F6N4.C23H12F6N4O.3C13H12F3N6.3Ir/c1-17-8-10-24-22(14-17)23-15-21(31(33,34)35)9-11-25(23)42(24)27-6-5-7-28(39-27)43(29-16-26(40-41-29)32(36,37)38)30-19(3)12-18(2)13-20(30)4;1-14-7-9-18-16(11-14)17-12-15(25(27,28)29)8-10-19(17)36(18)23-6-4-5-20(33-23)24(2,3)21-13-22(35-34-21)26(30,31)32;1-12-5-7-16-14(9-12)15-10-13(22(24,25)26)6-8-17(15)33(16)19-3-2-4-20(30-19)34-21-11-18(31-32-21)23(27,28)29;3*1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;;;/h5-10,12-16H,1-4H3;4-9,11-13H,1-3H3;2-7,9-11H,1H3;3*3-4,6-9H,1-2H3;;;/q3*-2;3*-3;;;.

What are the key properties of CID 159349587?

CID 159349587 has a molecular weight of 3070.84 g/mol, XLogP of 28.94, 16 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159349587 is sourced from PubChem (CID 159349587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).