CID 159785216

C114H159Cl4N11O12 — CID 159785216

About CID 159785216

CID 159785216 (PubChem CID 159785216) has the molecular formula C114H159Cl4N11O12 and a molecular weight of 2047.59 g/mol.

Molecular Properties

• Compound Name: CID 159785216
• PubChem CID: 159785216
• Molecular Formula: C114H159Cl4N11O12
• Molecular Weight: 2047.59 g/mol
• Exact Mass: 2044.28
• IUPAC Name: —
• SMILES: CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(=O)c1ccccc1.CCOC(=O)c1[nH]c2ccc(Cl)cc2c1Cc1ccccc1.CCOC(=O)c1cc2cc(Cl)ccc2[nH]1.NCCc1ccc(N2CCCCC2)cc1.NCCc1ccc(N2CCCCC2)cc1.O=C(O)c1[nH]c2ccc(Cl)cc2c1Cc1ccccc1.O=Cc1ccc(N2CCCCC2)cc1.O=[N+]([O-])C=Cc1ccc(N2CCCCC2)cc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H]
• InChI: InChI=1S/C18H14ClNO3.C18H16ClNO2.C16H12ClNO2.C13H16N2O2.2C13H20N2.C12H15NO.C11H10ClNO2.18H2/c1-2-23-18(22)16-15(17(21)11-6-4-3-5-7-11)13-10-12(19)8-9-14(13)20-16;1-2-22-18(21)17-15(10-12-6-4-3-5-7-12)14-11-13(19)8-9-16(14)20-17;17-11-6-7-14-12(9-11)13(15(18-14)16(19)20)8-10-4-2-1-3-5-10;16-15(17)11-8-12-4-6-13(7-5-12)14-9-2-1-3-10-14;2*14-9-8-12-4-6-13(7-5-12)15-10-2-1-3-11-15;14-10-11-4-6-12(7-5-11)13-8-2-1-3-9-13;1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10;;;;;;;;;;;;;;;;;;/h3-10,20H,2H2,1H3;3-9,11,20H,2,10H2,1H3;1-7,9,18H,8H2,(H,19,20);4-8,11H,1-3,9-10H2;2*4-7H,1-3,8-11,14H2;4-7,10H,1-3,8-9H2;3-6,13H,2H2,1H3;18*1H/i;;;;;;;;12*1+1D;6*1+1
• InChIKey: NHWAZWOMHDIZLI-VDLWFPKJSA-N
• XLogP: 30.12
• TPSA: 321.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2047.59
LogP ≤ 5	30.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159785216?

The IUPAC name of CID 159785216 (CID 159785216) is not available.

What is the SMILES notation for CID 159785216?

The canonical SMILES for CID 159785216 is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(=O)c1ccccc1.CCOC(=O)c1[nH]c2ccc(Cl)cc2c1Cc1ccccc1.CCOC(=O)c1cc2cc(Cl)ccc2[nH]1.NCCc1ccc(N2CCCCC2)cc1.NCCc1ccc(N2CCCCC2)cc1.O=C(O)c1[nH]c2ccc(Cl)cc2c1Cc1ccccc1.O=Cc1ccc(N2CCCCC2)cc1.O=[N+]([O-])C=Cc1ccc(N2CCCCC2)cc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].

What is the InChIKey of CID 159785216?

The InChIKey is NHWAZWOMHDIZLI-VDLWFPKJSA-N. The full InChI is InChI=1S/C18H14ClNO3.C18H16ClNO2.C16H12ClNO2.C13H16N2O2.2C13H20N2.C12H15NO.C11H10ClNO2.18H2/c1-2-23-18(22)16-15(17(21)11-6-4-3-5-7-11)13-10-12(19)8-9-14(13)20-16;1-2-22-18(21)17-15(10-12-6-4-3-5-7-12)14-11-13(19)8-9-16(14)20-17;17-11-6-7-14-12(9-11)13(15(18-14)16(19)20)8-10-4-2-1-3-5-10;16-15(17)11-8-12-4-6-13(7-5-12)14-9-2-1-3-10-14;2*14-9-8-12-4-6-13(7-5-12)15-10-2-1-3-11-15;14-10-11-4-6-12(7-5-11)13-8-2-1-3-9-13;1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10;;;;;;;;;;;;;;;;;;/h3-10,20H,2H2,1H3;3-9,11,20H,2,10H2,1H3;1-7,9,18H,8H2,(H,19,20);4-8,11H,1-3,9-10H2;2*4-7H,1-3,8-11,14H2;4-7,10H,1-3,8-9H2;3-6,13H,2H2,1H3;18*1H/i;;;;;;;;12*1+1D;6*1+1.

What are the key properties of CID 159785216?

CID 159785216 has a molecular weight of 2047.59 g/mol, XLogP of 30.12, 24 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159785216 is sourced from PubChem (CID 159785216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).