CID 159459962

C55H67Cl3N16O5 — CID 159459962

IUPAC—
SMILESC.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]
InChIInChI=1S/C29H28N8O.C12H12N4O2.C7H7NO2.C5H6ClN3.2CH4.2ClH.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);2*1H4;4*1H/i;;;;;;;;1+1D;1+1
InChIKeyPIUWRACEFDAQLH-NZEGOPETSA-N
MW1141.63 g/mol
LogP12.13
Rot. Bonds11

About CID 159459962

CID 159459962 (PubChem CID 159459962) has the molecular formula C55H67Cl3N16O5 and a molecular weight of 1141.63 g/mol.

Molecular Properties

Compound NameCID 159459962
PubChem CID159459962
Molecular FormulaC55H67Cl3N16O5
Molecular Weight1141.63 g/mol
Exact Mass1139.47
IUPAC Name—
SMILESC.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]
InChIInChI=1S/C29H28N8O.C12H12N4O2.C7H7NO2.C5H6ClN3.2CH4.2ClH.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);2*1H4;4*1H/i;;;;;;;;1+1D;1+1
InChIKeyPIUWRACEFDAQLH-NZEGOPETSA-N
XLogP12.13
TPSA337.34 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001141.63
LogP ≤ 512.13
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 159459962?
The IUPAC name of CID 159459962 (CID 159459962) is not available.
What is the SMILES notation for CID 159459962?
The canonical SMILES for CID 159459962 is C.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 159459962?
The InChIKey is PIUWRACEFDAQLH-NZEGOPETSA-N. The full InChI is InChI=1S/C29H28N8O.C12H12N4O2.C7H7NO2.C5H6ClN3.2CH4.2ClH.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);2*1H4;4*1H/i;;;;;;;;1+1D;1+1.
What are the key properties of CID 159459962?
CID 159459962 has a molecular weight of 1141.63 g/mol, XLogP of 12.13, 11 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159459962 is sourced from PubChem (CID 159459962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).