CID 160529616

C140H118F12Ir4N15Pt2S-7 — CID 160529616

About CID 160529616

CID 160529616 (PubChem CID 160529616) has the molecular formula C140H118F12Ir4N15Pt2S-7 and a molecular weight of 3429.66 g/mol.

Molecular Properties

• Compound Name: CID 160529616
• PubChem CID: 160529616
• Molecular Formula: C140H118F12Ir4N15Pt2S-7
• Molecular Weight: 3429.66 g/mol
• Exact Mass: 3430.71
• IUPAC Name: —
• SMILES: CC(C)(C)Cc1nc2c(c3ccc[c-]c3c3ncc(-c4c(F)cccc4F)n32)n1CC(C)(C)C.Cc1cc2c(cc1CC(C)(C)C)c1ccc[c-]c1c1nc(C)c(-c3c(C)cccc3C)n21.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3cc(CC(C)(C)C(F)(F)F)ccc3n12.Cc1nc2c3[c-]cc(F)c4sc5c(CC(C)(C)C)ccc(c5c43)n2c1F.FC(F)(F)c1c[c-]c2c(c1)c1ccccc1n1ccnc21.Fc1c[c-]c2c(c1)-n1ccc(F)c1N1c3ccccc3[CH-]N21.[Ir].[Ir].[Ir].[Ir].[Pt].[Pt]
• InChI: InChI=1S/C30H31N2.C28H24F3N2.C28H29F2N4.C21H17F2N2S.C17H9F2N3.C16H8F3N2.4Ir.2Pt/c1-18-11-10-12-19(2)27(18)28-21(4)31-29-24-14-9-8-13-23(24)25-16-22(17-30(5,6)7)20(3)15-26(25)32(28)29;1-17-8-7-9-18(2)25(17)24-16-32-26-21-11-6-5-10-20(21)22-14-19(12-13-23(22)33(24)26)15-27(3,4)28(29,30)31;1-27(2,3)14-22-32-26-24(33(22)16-28(4,5)6)17-10-7-8-11-18(17)25-31-15-21(34(25)26)23-19(29)12-9-13-20(23)30;1-10-19(23)25-14-8-5-11(9-21(2,3)4)17-16(14)15-12(20(25)24-10)6-7-13(22)18(15)26-17;18-12-5-6-15-16(9-12)20-8-7-13(19)17(20)22-14-4-2-1-3-11(14)10-21(15)22;17-16(18,19)10-5-6-12-13(9-10)11-3-1-2-4-14(11)21-8-7-20-15(12)21;;;;;;/h8-13,15-16H,17H2,1-7H3;5-10,12-14,16H,15H2,1-4H3;7-10,12-13,15H,14,16H2,1-6H3;5,7-8H,9H2,1-4H3;1-5,7-10H;1-5,7-9H;;;;;;/q4*-1;-2;-1
• InChIKey: VSZGZGTVNFKMBI-UHFFFAOYSA-N
• XLogP: 37.67
• TPSA: 115.73 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3429.66
LogP ≤ 5	37.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 160529616?

The IUPAC name of CID 160529616 (CID 160529616) is not available.

What is the SMILES notation for CID 160529616?

The canonical SMILES for CID 160529616 is CC(C)(C)Cc1nc2c(c3ccc[c-]c3c3ncc(-c4c(F)cccc4F)n32)n1CC(C)(C)C.Cc1cc2c(cc1CC(C)(C)C)c1ccc[c-]c1c1nc(C)c(-c3c(C)cccc3C)n21.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3cc(CC(C)(C)C(F)(F)F)ccc3n12.Cc1nc2c3[c-]cc(F)c4sc5c(CC(C)(C)C)ccc(c5c43)n2c1F.FC(F)(F)c1c[c-]c2c(c1)c1ccccc1n1ccnc21.Fc1c[c-]c2c(c1)-n1ccc(F)c1N1c3ccccc3[CH-]N21.[Ir].[Ir].[Ir].[Ir].[Pt].[Pt].

What is the InChIKey of CID 160529616?

The InChIKey is VSZGZGTVNFKMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N2.C28H24F3N2.C28H29F2N4.C21H17F2N2S.C17H9F2N3.C16H8F3N2.4Ir.2Pt/c1-18-11-10-12-19(2)27(18)28-21(4)31-29-24-14-9-8-13-23(24)25-16-22(17-30(5,6)7)20(3)15-26(25)32(28)29;1-17-8-7-9-18(2)25(17)24-16-32-26-21-11-6-5-10-20(21)22-14-19(12-13-23(22)33(24)26)15-27(3,4)28(29,30)31;1-27(2,3)14-22-32-26-24(33(22)16-28(4,5)6)17-10-7-8-11-18(17)25-31-15-21(34(25)26)23-19(29)12-9-13-20(23)30;1-10-19(23)25-14-8-5-11(9-21(2,3)4)17-16(14)15-12(20(25)24-10)6-7-13(22)18(15)26-17;18-12-5-6-15-16(9-12)20-8-7-13(19)17(20)22-14-4-2-1-3-11(14)10-21(15)22;17-16(18,19)10-5-6-12-13(9-10)11-3-1-2-4-14(11)21-8-7-20-15(12)21;;;;;;/h8-13,15-16H,17H2,1-7H3;5-10,12-14,16H,15H2,1-4H3;7-10,12-13,15H,14,16H2,1-6H3;5,7-8H,9H2,1-4H3;1-5,7-10H;1-5,7-9H;;;;;;/q4*-1;-2;-1;;;;;;.

What are the key properties of CID 160529616?

CID 160529616 has a molecular weight of 3429.66 g/mol, XLogP of 37.67, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160529616 is sourced from PubChem (CID 160529616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).