CID 163585961

C120H144B2Br2Cl6N25O21S — CID 163585961

IUPAC—
SMILESCC#N.CC(=O)OC(C)=O.CC(=O)OC1CCCC(C(=O)NCc2nccnc2Cl)C1.CC(=O)OC1CCCC(c2nc(Br)c3c(Cl)nccn23)C1.CC(=O)OC1CCCC(c2ncc3c(Cl)nccn23)C1.Cl.NCc1nccnc1Cl.Nc1nccn2c(C3CCCC(O)C3)nc(-c3ccc(Oc4ccccc4)cc3)c12.Nc1nccn2c(C3CCCC(O)C3)nc(Br)c12.O=C(NCc1nccnc1Cl)C1CCCC(O)C1.O=C(O)C1CCCC(O)C1.OB(O)c1ccc(Oc2ccccc2)cc1.[B]=NS
InChIInChI=1S/C24H24N4O2.C14H15BrClN3O2.C14H18ClN3O3.C14H16ClN3O2.C12H11BO3.C12H15BrN4O.C12H16ClN3O2.C7H12O3.C5H6ClN3.C4H6O3.C2H3N.BHNS.ClH/c25-23-22-21(16-9-11-20(12-10-16)30-19-7-2-1-3-8-19)27-24(28(22)14-13-26-23)17-5-4-6-18(29)15-17;1-8(20)21-10-4-2-3-9(7-10)14-18-12(15)11-13(16)17-5-6-19(11)14;1-9(19)21-11-4-2-3-10(7-11)14(20)18-8-12-13(15)17-6-5-16-12;1-9(19)20-11-4-2-3-10(7-11)14-17-8-12-13(15)16-5-6-18(12)14;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;13-10-9-11(14)15-4-5-17(9)12(16-10)7-2-1-3-8(18)6-7;13-11-10(14-4-5-15-11)7-16-12(18)8-2-1-3-9(17)6-8;8-6-3-1-2-5(4-6)7(9)10;6-5-4(3-7)8-1-2-9-5;1-3(5)7-4(2)6;2*1-2-3;/h1-3,7-14,17-18,29H,4-6,15H2,(H2,25,26);5-6,9-10H,2-4,7H2,1H3;5-6,10-11H,2-4,7-8H2,1H3,(H,18,20);5-6,8,10-11H,2-4,7H2,1H3;1-9,14-15H;4-5,7-8,18H,1-3,6H2,(H2,14,15);4-5,8-9,17H,1-3,6-7H2,(H,16,18);5-6,8H,1-4H2,(H,9,10);1-2H,3,7H2;1-2H3;1H3;3H;1H
InChIKeyPCZSNBLZEKAKNA-UHFFFAOYSA-N
MW2698.84 g/mol
LogP20.35
Rot. Bonds21

About CID 163585961

CID 163585961 (PubChem CID 163585961) has the molecular formula C120H144B2Br2Cl6N25O21S and a molecular weight of 2698.84 g/mol.

Molecular Properties

Compound NameCID 163585961
PubChem CID163585961
Molecular FormulaC120H144B2Br2Cl6N25O21S
Molecular Weight2698.84 g/mol
Exact Mass2692.74
IUPAC Name—
SMILESCC#N.CC(=O)OC(C)=O.CC(=O)OC1CCCC(C(=O)NCc2nccnc2Cl)C1.CC(=O)OC1CCCC(c2nc(Br)c3c(Cl)nccn23)C1.CC(=O)OC1CCCC(c2ncc3c(Cl)nccn23)C1.Cl.NCc1nccnc1Cl.Nc1nccn2c(C3CCCC(O)C3)nc(-c3ccc(Oc4ccccc4)cc3)c12.Nc1nccn2c(C3CCCC(O)C3)nc(Br)c12.O=C(NCc1nccnc1Cl)C1CCCC(O)C1.O=C(O)C1CCCC(O)C1.OB(O)c1ccc(Oc2ccccc2)cc1.[B]=NS
InChIInChI=1S/C24H24N4O2.C14H15BrClN3O2.C14H18ClN3O3.C14H16ClN3O2.C12H11BO3.C12H15BrN4O.C12H16ClN3O2.C7H12O3.C5H6ClN3.C4H6O3.C2H3N.BHNS.ClH/c25-23-22-21(16-9-11-20(12-10-16)30-19-7-2-1-3-8-19)27-24(28(22)14-13-26-23)17-5-4-6-18(29)15-17;1-8(20)21-10-4-2-3-9(7-10)14-18-12(15)11-13(16)17-5-6-19(11)14;1-9(19)21-11-4-2-3-10(7-11)14(20)18-8-12-13(15)17-6-5-16-12;1-9(19)20-11-4-2-3-10(7-11)14-17-8-12-13(15)16-5-6-18(12)14;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;13-10-9-11(14)15-4-5-17(9)12(16-10)7-2-1-3-8(18)6-7;13-11-10(14-4-5-15-11)7-16-12(18)8-2-1-3-9(17)6-8;8-6-3-1-2-5(4-6)7(9)10;6-5-4(3-7)8-1-2-9-5;1-3(5)7-4(2)6;2*1-2-3;/h1-3,7-14,17-18,29H,4-6,15H2,(H2,25,26);5-6,9-10H,2-4,7H2,1H3;5-6,10-11H,2-4,7-8H2,1H3,(H,18,20);5-6,8,10-11H,2-4,7H2,1H3;1-9,14-15H;4-5,7-8,18H,1-3,6H2,(H2,14,15);4-5,8-9,17H,1-3,6-7H2,(H,16,18);5-6,8H,1-4H2,(H,9,10);1-2H,3,7H2;1-2H3;1H3;3H;1H
InChIKeyPCZSNBLZEKAKNA-UHFFFAOYSA-N
XLogP20.35
TPSA669.92 Ų
H-Bond Donors13
H-Bond Acceptors44
Rotatable Bonds21
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002698.84
LogP ≤ 520.35
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163585961?
The IUPAC name of CID 163585961 (CID 163585961) is not available.
What is the SMILES notation for CID 163585961?
The canonical SMILES for CID 163585961 is CC#N.CC(=O)OC(C)=O.CC(=O)OC1CCCC(C(=O)NCc2nccnc2Cl)C1.CC(=O)OC1CCCC(c2nc(Br)c3c(Cl)nccn23)C1.CC(=O)OC1CCCC(c2ncc3c(Cl)nccn23)C1.Cl.NCc1nccnc1Cl.Nc1nccn2c(C3CCCC(O)C3)nc(-c3ccc(Oc4ccccc4)cc3)c12.Nc1nccn2c(C3CCCC(O)C3)nc(Br)c12.O=C(NCc1nccnc1Cl)C1CCCC(O)C1.O=C(O)C1CCCC(O)C1.OB(O)c1ccc(Oc2ccccc2)cc1.[B]=NS.
What is the InChIKey of CID 163585961?
The InChIKey is PCZSNBLZEKAKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2.C14H15BrClN3O2.C14H18ClN3O3.C14H16ClN3O2.C12H11BO3.C12H15BrN4O.C12H16ClN3O2.C7H12O3.C5H6ClN3.C4H6O3.C2H3N.BHNS.ClH/c25-23-22-21(16-9-11-20(12-10-16)30-19-7-2-1-3-8-19)27-24(28(22)14-13-26-23)17-5-4-6-18(29)15-17;1-8(20)21-10-4-2-3-9(7-10)14-18-12(15)11-13(16)17-5-6-19(11)14;1-9(19)21-11-4-2-3-10(7-11)14(20)18-8-12-13(15)17-6-5-16-12;1-9(19)20-11-4-2-3-10(7-11)14-17-8-12-13(15)16-5-6-18(12)14;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;13-10-9-11(14)15-4-5-17(9)12(16-10)7-2-1-3-8(18)6-7;13-11-10(14-4-5-15-11)7-16-12(18)8-2-1-3-9(17)6-8;8-6-3-1-2-5(4-6)7(9)10;6-5-4(3-7)8-1-2-9-5;1-3(5)7-4(2)6;2*1-2-3;/h1-3,7-14,17-18,29H,4-6,15H2,(H2,25,26);5-6,9-10H,2-4,7H2,1H3;5-6,10-11H,2-4,7-8H2,1H3,(H,18,20);5-6,8,10-11H,2-4,7H2,1H3;1-9,14-15H;4-5,7-8,18H,1-3,6H2,(H2,14,15);4-5,8-9,17H,1-3,6-7H2,(H,16,18);5-6,8H,1-4H2,(H,9,10);1-2H,3,7H2;1-2H3;1H3;3H;1H.
What are the key properties of CID 163585961?
CID 163585961 has a molecular weight of 2698.84 g/mol, XLogP of 20.35, 21 rotatable bonds, 13 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163585961 is sourced from PubChem (CID 163585961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).