CID 160706795

C144H129AlB2F2Ir4KN11O7P2SV-2 — CID 160706795

About CID 160706795

CID 160706795 (PubChem CID 160706795) has the molecular formula C144H129AlB2F2Ir4KN11O7P2SV-2 and a molecular weight of 3165.21 g/mol.

Molecular Properties

• Compound Name: CID 160706795
• PubChem CID: 160706795
• Molecular Formula: C144H129AlB2F2Ir4KN11O7P2SV-2
• Molecular Weight: 3165.21 g/mol
• Exact Mass: 3166.68
• IUPAC Name: —
• SMILES: C.C.CC(O)CC(C)O.CCC(C)N1c2ccccc2C2C=CC=CC21.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[B]C.[B]CP.[Ir].[Ir].[Ir].[Ir].[K+].[PH2-].[V].[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
• InChI: InChI=1S/C36H24N2.C26H20N2.C16H19N.C13H8NS.C11H6F2N.3C9H7NO.C6H5NO2.C5H12O2.CH4BP.CH3B.2CH4.Al.4Ir.K.H2P.V/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*11-8-5-1-3-7-4-2-6-10-9(7)8;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;2-1-3;1-2;;;;;;;;;;/h1-24H;3-16H,1-2H3;4-13,15H,3H2,1-2H3;1-8H;1-4,6-7H;3*1-6,11H;1-4H,(H,8,9);4-7H,3H2,1-2H3;1,3H2;1H3;2*1H4;;;;;;;1H2;/q;;;2*-1;;;;;;;;;;+3;;;;;+1;-1;/p-3
• InChIKey: FFHMMPOIXZFOAR-UHFFFAOYSA-K
• XLogP: 32.31
• TPSA: 221.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3165.21
LogP ≤ 5	32.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 160706795?

The IUPAC name of CID 160706795 (CID 160706795) is not available.

What is the SMILES notation for CID 160706795?

The canonical SMILES for CID 160706795 is C.C.CC(O)CC(C)O.CCC(C)N1c2ccccc2C2C=CC=CC21.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[B]C.[B]CP.[Ir].[Ir].[Ir].[Ir].[K+].[PH2-].[V].[c-]1c(-c2ccccn2)sc2ccccc12.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.

What is the InChIKey of CID 160706795?

The InChIKey is FFHMMPOIXZFOAR-UHFFFAOYSA-K. The full InChI is InChI=1S/C36H24N2.C26H20N2.C16H19N.C13H8NS.C11H6F2N.3C9H7NO.C6H5NO2.C5H12O2.CH4BP.CH3B.2CH4.Al.4Ir.K.H2P.V/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*11-8-5-1-3-7-4-2-6-10-9(7)8;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;2-1-3;1-2;;;;;;;;;;/h1-24H;3-16H,1-2H3;4-13,15H,3H2,1-2H3;1-8H;1-4,6-7H;3*1-6,11H;1-4H,(H,8,9);4-7H,3H2,1-2H3;1,3H2;1H3;2*1H4;;;;;;;1H2;/q;;;2*-1;;;;;;;;;;+3;;;;;+1;-1;/p-3.

What are the key properties of CID 160706795?

CID 160706795 has a molecular weight of 3165.21 g/mol, XLogP of 32.31, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160706795 is sourced from PubChem (CID 160706795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).