CID 161420858

C79H87Cl11LiN12O18-3 — CID 161420858

About CID 161420858

CID 161420858 (PubChem CID 161420858) has the molecular formula C79H87Cl11LiN12O18-3 and a molecular weight of 1904.65 g/mol.

Molecular Properties

• Compound Name: CID 161420858
• PubChem CID: 161420858
• Molecular Formula: C79H87Cl11LiN12O18-3
• Molecular Weight: 1904.65 g/mol
• Exact Mass: 1898.40
• IUPAC Name: —
• SMILES: CC.CCOC(=O)c1c(C)[nH]c2c(-c3ccc(Cl)cc3Cl)nccc2c1=O.CCOC(=O)c1ccnc(-c2ccc(Cl)cc2Cl)c1N.CCOC(=O)c1ccnc(-c2ccc(Cl)cc2Cl)c1[N+](=O)[O-].CO.Cc1ccnc(-c2ccc(Cl)cc2Cl)c1[N+](=O)[O-].Cc1ccnc(Cl)c1[N+](=O)[O-].O=C(O)c1ccnc(-c2ccc(Cl)cc2Cl)c1[N+](=O)[O-].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H-].[H-].[H][2H].[H][2H].[H][2H].[LiH2-]
• InChI: InChI=1S/C18H14Cl2N2O3.C14H10Cl2N2O4.C14H12Cl2N2O2.C12H6Cl2N2O4.C12H8Cl2N2O2.C6H5ClN2O2.C2H6.CH4O.Li.9H2.4H/c1-3-25-18(24)14-9(2)22-16-12(17(14)23)6-7-21-15(16)11-5-4-10(19)8-13(11)20;1-2-22-14(19)10-5-6-17-12(13(10)18(20)21)9-4-3-8(15)7-11(9)16;1-2-20-14(19)10-5-6-18-13(12(10)17)9-4-3-8(15)7-11(9)16;13-6-1-2-7(9(14)5-6)10-11(16(19)20)8(12(17)18)3-4-15-10;1-7-4-5-15-11(12(7)16(17)18)9-3-2-8(13)6-10(9)14;1-4-2-3-8-6(7)5(4)9(10)11;2*1-2;;;;;;;;;;;;;;/h4-8H,3H2,1-2H3,(H,22,23);3-7H,2H2,1H3;3-7H,2,17H2,1H3;1-5H,(H,17,18);2-6H,1H3;2-3H,1H3;1-2H3;2H,1H3;;9*1H;;;;/q;;;;;;;;-1;;;;;;;;;;;;2*-1/i;;;;;;;;;6*1+1D;3*1+1
• InChIKey: IJRUVOGRBYQLME-RGGJSFFOSA-N
• XLogP: 24.38
• TPSA: 445.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1904.65
LogP ≤ 5	24.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161420858?

The IUPAC name of CID 161420858 (CID 161420858) is not available.

What is the SMILES notation for CID 161420858?

The canonical SMILES for CID 161420858 is CC.CCOC(=O)c1c(C)[nH]c2c(-c3ccc(Cl)cc3Cl)nccc2c1=O.CCOC(=O)c1ccnc(-c2ccc(Cl)cc2Cl)c1N.CCOC(=O)c1ccnc(-c2ccc(Cl)cc2Cl)c1[N+](=O)[O-].CO.Cc1ccnc(-c2ccc(Cl)cc2Cl)c1[N+](=O)[O-].Cc1ccnc(Cl)c1[N+](=O)[O-].O=C(O)c1ccnc(-c2ccc(Cl)cc2Cl)c1[N+](=O)[O-].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H-].[H-].[H][2H].[H][2H].[H][2H].[LiH2-].

What is the InChIKey of CID 161420858?

The InChIKey is IJRUVOGRBYQLME-RGGJSFFOSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3.C14H10Cl2N2O4.C14H12Cl2N2O2.C12H6Cl2N2O4.C12H8Cl2N2O2.C6H5ClN2O2.C2H6.CH4O.Li.9H2.4H/c1-3-25-18(24)14-9(2)22-16-12(17(14)23)6-7-21-15(16)11-5-4-10(19)8-13(11)20;1-2-22-14(19)10-5-6-17-12(13(10)18(20)21)9-4-3-8(15)7-11(9)16;1-2-20-14(19)10-5-6-18-13(12(10)17)9-4-3-8(15)7-11(9)16;13-6-1-2-7(9(14)5-6)10-11(16(19)20)8(12(17)18)3-4-15-10;1-7-4-5-15-11(12(7)16(17)18)9-3-2-8(13)6-10(9)14;1-4-2-3-8-6(7)5(4)9(10)11;2*1-2;;;;;;;;;;;;;;/h4-8H,3H2,1-2H3,(H,22,23);3-7H,2H2,1H3;3-7H,2,17H2,1H3;1-5H,(H,17,18);2-6H,1H3;2-3H,1H3;1-2H3;2H,1H3;;9*1H;;;;/q;;;;;;;;-1;;;;;;;;;;;;2*-1/i;;;;;;;;;6*1+1D;3*1+1;;;;.

What are the key properties of CID 161420858?

CID 161420858 has a molecular weight of 1904.65 g/mol, XLogP of 24.38, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161420858 is sourced from PubChem (CID 161420858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).