CID 159544107

C54H63Cl3N16O5 — CID 159544107

IUPAC—
SMILESC.Cc1cc(Cl)nc(N)n1.Cc1cc(Nc2ccc(C(=O)Nc3ccc(Nc4ccnc5ccc(N(C)C)cc45)cc3)cc2)nc(N)n1.Cc1cc(Nc2ccc(C(=O)O)cc2)nc(N)n1.Cl.Cl.Nc1ccc(C(=O)O)cc1.[2H][2H].[H][2H]
InChIInChI=1S/C29H28N8O.C12H12N4O2.C7H7NO2.C5H6ClN3.CH4.2ClH.2H2/c1-18-16-27(36-29(30)32-18)34-21-6-4-19(5-7-21)28(38)35-22-10-8-20(9-11-22)33-26-14-15-31-25-13-12-23(37(2)3)17-24(25)26;1-7-6-10(16-12(13)14-7)15-9-4-2-8(3-5-9)11(17)18;8-6-3-1-5(2-4-6)7(9)10;1-3-2-4(6)9-5(7)8-3;;;;;/h4-17H,1-3H3,(H,31,33)(H,35,38)(H3,30,32,34,36);2-6H,1H3,(H,17,18)(H3,13,14,15,16);1-4H,8H2,(H,9,10);2H,1H3,(H2,7,8,9);1H4;4*1H/i;;;;;;;1+1D;1+1
InChIKeyNTXSMDGQRFTZBR-MCZZZRJESA-N
MW1125.58 g/mol
LogP11.49
Rot. Bonds11

About CID 159544107

CID 159544107 (PubChem CID 159544107) has the molecular formula C54H63Cl3N16O5 and a molecular weight of 1125.58 g/mol.

Molecular Properties

Compound NameCID 159544107
PubChem CID159544107
Molecular FormulaC54H63Cl3N16O5
Molecular Weight1125.58 g/mol
Exact Mass1123.44
IUPAC Name—
SMILESC.Cc1cc(Cl)nc(N)n1.Cc1cc(Nc2ccc(C(=O)Nc3ccc(Nc4ccnc5ccc(N(C)C)cc45)cc3)cc2)nc(N)n1.Cc1cc(Nc2ccc(C(=O)O)cc2)nc(N)n1.Cl.Cl.Nc1ccc(C(=O)O)cc1.[2H][2H].[H][2H]
InChIInChI=1S/C29H28N8O.C12H12N4O2.C7H7NO2.C5H6ClN3.CH4.2ClH.2H2/c1-18-16-27(36-29(30)32-18)34-21-6-4-19(5-7-21)28(38)35-22-10-8-20(9-11-22)33-26-14-15-31-25-13-12-23(37(2)3)17-24(25)26;1-7-6-10(16-12(13)14-7)15-9-4-2-8(3-5-9)11(17)18;8-6-3-1-5(2-4-6)7(9)10;1-3-2-4(6)9-5(7)8-3;;;;;/h4-17H,1-3H3,(H,31,33)(H,35,38)(H3,30,32,34,36);2-6H,1H3,(H,17,18)(H3,13,14,15,16);1-4H,8H2,(H,9,10);2H,1H3,(H2,7,8,9);1H4;4*1H/i;;;;;;;1+1D;1+1
InChIKeyNTXSMDGQRFTZBR-MCZZZRJESA-N
XLogP11.49
TPSA337.34 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001125.58
LogP ≤ 511.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159544107?
The IUPAC name of CID 159544107 (CID 159544107) is not available.
What is the SMILES notation for CID 159544107?
The canonical SMILES for CID 159544107 is C.Cc1cc(Cl)nc(N)n1.Cc1cc(Nc2ccc(C(=O)Nc3ccc(Nc4ccnc5ccc(N(C)C)cc45)cc3)cc2)nc(N)n1.Cc1cc(Nc2ccc(C(=O)O)cc2)nc(N)n1.Cl.Cl.Nc1ccc(C(=O)O)cc1.[2H][2H].[H][2H].
What is the InChIKey of CID 159544107?
The InChIKey is NTXSMDGQRFTZBR-MCZZZRJESA-N. The full InChI is InChI=1S/C29H28N8O.C12H12N4O2.C7H7NO2.C5H6ClN3.CH4.2ClH.2H2/c1-18-16-27(36-29(30)32-18)34-21-6-4-19(5-7-21)28(38)35-22-10-8-20(9-11-22)33-26-14-15-31-25-13-12-23(37(2)3)17-24(25)26;1-7-6-10(16-12(13)14-7)15-9-4-2-8(3-5-9)11(17)18;8-6-3-1-5(2-4-6)7(9)10;1-3-2-4(6)9-5(7)8-3;;;;;/h4-17H,1-3H3,(H,31,33)(H,35,38)(H3,30,32,34,36);2-6H,1H3,(H,17,18)(H3,13,14,15,16);1-4H,8H2,(H,9,10);2H,1H3,(H2,7,8,9);1H4;4*1H/i;;;;;;;1+1D;1+1.
What are the key properties of CID 159544107?
CID 159544107 has a molecular weight of 1125.58 g/mol, XLogP of 11.49, 11 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159544107 is sourced from PubChem (CID 159544107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).