CID 160532529

C124H135BBrCl6N18O10 — CID 160532529

IUPAC—
SMILESCC(C)(C)OC(=O)NCCCn1cc(-c2ccc(C#N)cc2)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(C#N)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.CC(C)(C)OC(=O)NCCCn1cc(Br)c2cc(C=O)ccc21.Clc1cccc(Cl)c1CN1CCNCC1.N#Cc1ccc(-c2cn(CCCN)c3ccc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)cc23)cc1.N#Cc1ccc(O[B]O)cc1
InChIInChI=1S/C35H39Cl2N5O2.C30H31Cl2N5.C24H25N3O3.C17H21BrN2O3.C11H14Cl2N2.C7H5BNO2/c1-35(2,3)44-34(43)39-14-5-15-42-24-29(27-11-8-25(21-38)9-12-27)28-20-26(10-13-33(28)42)22-40-16-18-41(19-17-40)23-30-31(36)6-4-7-32(30)37;31-28-3-1-4-29(32)27(28)20-36-15-13-35(14-16-36)19-23-7-10-30-25(17-23)26(21-37(30)12-2-11-33)24-8-5-22(18-34)6-9-24;1-24(2,3)30-23(29)26-11-4-12-27-15-21(19-8-5-17(14-25)6-9-19)20-13-18(16-28)7-10-22(20)27;1-17(2,3)23-16(22)19-7-4-8-20-10-14(18)13-9-12(11-21)5-6-15(13)20;12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15;9-5-6-1-3-7(4-2-6)11-8-10/h4,6-13,20,24H,5,14-19,22-23H2,1-3H3,(H,39,43);1,3-10,17,21H,2,11-16,19-20,33H2;5-10,13,15-16H,4,11-12H2,1-3H3,(H,26,29);5-6,9-11H,4,7-8H2,1-3H3,(H,19,22);1-3,14H,4-8H2;1-4,10H
InChIKeyZOINETRSQZQROI-UHFFFAOYSA-N
MW2340.99 g/mol
LogP25.77
Rot. Bonds32

About CID 160532529

CID 160532529 (PubChem CID 160532529) has the molecular formula C124H135BBrCl6N18O10 and a molecular weight of 2340.99 g/mol.

Molecular Properties

Compound NameCID 160532529
PubChem CID160532529
Molecular FormulaC124H135BBrCl6N18O10
Molecular Weight2340.99 g/mol
Exact Mass2335.80
IUPAC Name—
SMILESCC(C)(C)OC(=O)NCCCn1cc(-c2ccc(C#N)cc2)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(C#N)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.CC(C)(C)OC(=O)NCCCn1cc(Br)c2cc(C=O)ccc21.Clc1cccc(Cl)c1CN1CCNCC1.N#Cc1ccc(-c2cn(CCCN)c3ccc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)cc23)cc1.N#Cc1ccc(O[B]O)cc1
InChIInChI=1S/C35H39Cl2N5O2.C30H31Cl2N5.C24H25N3O3.C17H21BrN2O3.C11H14Cl2N2.C7H5BNO2/c1-35(2,3)44-34(43)39-14-5-15-42-24-29(27-11-8-25(21-38)9-12-27)28-20-26(10-13-33(28)42)22-40-16-18-41(19-17-40)23-30-31(36)6-4-7-32(30)37;31-28-3-1-4-29(32)27(28)20-36-15-13-35(14-16-36)19-23-7-10-30-25(17-23)26(21-37(30)12-2-11-33)24-8-5-22(18-34)6-9-24;1-24(2,3)30-23(29)26-11-4-12-27-15-21(19-8-5-17(14-25)6-9-19)20-13-18(16-28)7-10-22(20)27;1-17(2,3)23-16(22)19-7-4-8-20-10-14(18)13-9-12(11-21)5-6-15(13)20;12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15;9-5-6-1-3-7(4-2-6)11-8-10/h4,6-13,20,24H,5,14-19,22-23H2,1-3H3,(H,39,43);1,3-10,17,21H,2,11-16,19-20,33H2;5-10,13,15-16H,4,11-12H2,1-3H3,(H,26,29);5-6,9-11H,4,7-8H2,1-3H3,(H,19,22);1-3,14H,4-8H2;1-4,10H
InChIKeyZOINETRSQZQROI-UHFFFAOYSA-N
XLogP25.77
TPSA347.72 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002340.99
LogP ≤ 525.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160532529?
The IUPAC name of CID 160532529 (CID 160532529) is not available.
What is the SMILES notation for CID 160532529?
The canonical SMILES for CID 160532529 is CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(C#N)cc2)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(C#N)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.CC(C)(C)OC(=O)NCCCn1cc(Br)c2cc(C=O)ccc21.Clc1cccc(Cl)c1CN1CCNCC1.N#Cc1ccc(-c2cn(CCCN)c3ccc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)cc23)cc1.N#Cc1ccc(O[B]O)cc1.
What is the InChIKey of CID 160532529?
The InChIKey is ZOINETRSQZQROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N5O2.C30H31Cl2N5.C24H25N3O3.C17H21BrN2O3.C11H14Cl2N2.C7H5BNO2/c1-35(2,3)44-34(43)39-14-5-15-42-24-29(27-11-8-25(21-38)9-12-27)28-20-26(10-13-33(28)42)22-40-16-18-41(19-17-40)23-30-31(36)6-4-7-32(30)37;31-28-3-1-4-29(32)27(28)20-36-15-13-35(14-16-36)19-23-7-10-30-25(17-23)26(21-37(30)12-2-11-33)24-8-5-22(18-34)6-9-24;1-24(2,3)30-23(29)26-11-4-12-27-15-21(19-8-5-17(14-25)6-9-19)20-13-18(16-28)7-10-22(20)27;1-17(2,3)23-16(22)19-7-4-8-20-10-14(18)13-9-12(11-21)5-6-15(13)20;12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15;9-5-6-1-3-7(4-2-6)11-8-10/h4,6-13,20,24H,5,14-19,22-23H2,1-3H3,(H,39,43);1,3-10,17,21H,2,11-16,19-20,33H2;5-10,13,15-16H,4,11-12H2,1-3H3,(H,26,29);5-6,9-11H,4,7-8H2,1-3H3,(H,19,22);1-3,14H,4-8H2;1-4,10H.
What are the key properties of CID 160532529?
CID 160532529 has a molecular weight of 2340.99 g/mol, XLogP of 25.77, 32 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160532529 is sourced from PubChem (CID 160532529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).