CID 161081355

C132H179B3BrClF9N21O30S3-2 — CID 161081355

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CCC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(c2cccc(NC(=O)Nc3ccccc3)n2)C1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.COC(=O)c1cccc(Br)n1.COC(=O)c1cccc(C2=CCCN(C(=O)OC(C)(C)C)C2)n1.Clc1ncnc2[nH]ccc12.Nc1ccccc1.O=C(Nc1ccccc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.[B][B]
InChIInChI=1S/C23H23N7O.C22H28N4O3.C17H22N2O4.C16H28BNO4.C11H16F3NO5S.C10H17NO3.C7H6BrNO2.C6H4ClN3.C6H7N.2C6H14O2.2CHF3O2S.B2/c31-23(27-17-7-2-1-3-8-17)29-20-10-4-9-19(28-20)16-6-5-13-30(14-16)22-18-11-12-24-21(18)25-15-26-22;1-22(2,3)29-21(28)26-14-8-9-16(15-26)18-12-7-13-19(24-18)25-20(27)23-17-10-5-4-6-11-17;1-17(2,3)23-16(21)19-10-6-7-12(11-19)13-8-5-9-14(18-13)15(20)22-4;1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17;1-10(2,3)19-9(16)15-6-4-5-8(7-15)20-21(17,18)11(12,13)14;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-11-7(10)5-3-2-4-6(8)9-5;7-5-4-1-2-8-6(4)10-3-9-5;7-6-4-2-1-3-5-6;2*1-5(2,7)6(3,4)8;2*2-1(3,4)7(5)6;1-2/h1-4,7-12,15-16H,5-6,13-14H2,(H,24,25,26)(H2,27,28,29,31);4-7,10-13,16H,8-9,14-15H2,1-3H3,(H2,23,24,25,27);5,7-9H,6,10-11H2,1-4H3;9H,8,10-11H2,1-7H3;5H,4,6-7H2,1-3H3;4-7H2,1-3H3;2-4H,1H3;1-3H,(H,8,9,10);1-5H,7H2;2*7-8H,1-4H3;2*(H,5,6);/p-2
InChIKeyIFAOVHPJZMXZHM-UHFFFAOYSA-L
MW2954.98 g/mol
LogP24.84
Rot. Bonds15

About CID 161081355

CID 161081355 (PubChem CID 161081355) has the molecular formula C132H179B3BrClF9N21O30S3-2 and a molecular weight of 2954.98 g/mol.

Molecular Properties

Compound NameCID 161081355
PubChem CID161081355
Molecular FormulaC132H179B3BrClF9N21O30S3-2
Molecular Weight2954.98 g/mol
Exact Mass2952.13
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CCC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(c2cccc(NC(=O)Nc3ccccc3)n2)C1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.COC(=O)c1cccc(Br)n1.COC(=O)c1cccc(C2=CCCN(C(=O)OC(C)(C)C)C2)n1.Clc1ncnc2[nH]ccc12.Nc1ccccc1.O=C(Nc1ccccc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.[B][B]
InChIInChI=1S/C23H23N7O.C22H28N4O3.C17H22N2O4.C16H28BNO4.C11H16F3NO5S.C10H17NO3.C7H6BrNO2.C6H4ClN3.C6H7N.2C6H14O2.2CHF3O2S.B2/c31-23(27-17-7-2-1-3-8-17)29-20-10-4-9-19(28-20)16-6-5-13-30(14-16)22-18-11-12-24-21(18)25-15-26-22;1-22(2,3)29-21(28)26-14-8-9-16(15-26)18-12-7-13-19(24-18)25-20(27)23-17-10-5-4-6-11-17;1-17(2,3)23-16(21)19-10-6-7-12(11-19)13-8-5-9-14(18-13)15(20)22-4;1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17;1-10(2,3)19-9(16)15-6-4-5-8(7-15)20-21(17,18)11(12,13)14;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-11-7(10)5-3-2-4-6(8)9-5;7-5-4-1-2-8-6(4)10-3-9-5;7-6-4-2-1-3-5-6;2*1-5(2,7)6(3,4)8;2*2-1(3,4)7(5)6;1-2/h1-4,7-12,15-16H,5-6,13-14H2,(H,24,25,26)(H2,27,28,29,31);4-7,10-13,16H,8-9,14-15H2,1-3H3,(H2,23,24,25,27);5,7-9H,6,10-11H2,1-4H3;9H,8,10-11H2,1-7H3;5H,4,6-7H2,1-3H3;4-7H2,1-3H3;2-4H,1H3;1-3H,(H,8,9,10);1-5H,7H2;2*7-8H,1-4H3;2*(H,5,6);/p-2
InChIKeyIFAOVHPJZMXZHM-UHFFFAOYSA-L
XLogP24.84
TPSA686.60 Ų
H-Bond Donors11
H-Bond Acceptors40
Rotatable Bonds15
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002954.98
LogP ≤ 524.84
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze CID 161081355 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 161081355?
The IUPAC name of CID 161081355 (CID 161081355) is not available.
What is the SMILES notation for CID 161081355?
The canonical SMILES for CID 161081355 is CC(C)(C)OC(=O)N1CCC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CCC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(c2cccc(NC(=O)Nc3ccccc3)n2)C1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.COC(=O)c1cccc(Br)n1.COC(=O)c1cccc(C2=CCCN(C(=O)OC(C)(C)C)C2)n1.Clc1ncnc2[nH]ccc12.Nc1ccccc1.O=C(Nc1ccccc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.[B][B].
What is the InChIKey of CID 161081355?
The InChIKey is IFAOVHPJZMXZHM-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H23N7O.C22H28N4O3.C17H22N2O4.C16H28BNO4.C11H16F3NO5S.C10H17NO3.C7H6BrNO2.C6H4ClN3.C6H7N.2C6H14O2.2CHF3O2S.B2/c31-23(27-17-7-2-1-3-8-17)29-20-10-4-9-19(28-20)16-6-5-13-30(14-16)22-18-11-12-24-21(18)25-15-26-22;1-22(2,3)29-21(28)26-14-8-9-16(15-26)18-12-7-13-19(24-18)25-20(27)23-17-10-5-4-6-11-17;1-17(2,3)23-16(21)19-10-6-7-12(11-19)13-8-5-9-14(18-13)15(20)22-4;1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17;1-10(2,3)19-9(16)15-6-4-5-8(7-15)20-21(17,18)11(12,13)14;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-11-7(10)5-3-2-4-6(8)9-5;7-5-4-1-2-8-6(4)10-3-9-5;7-6-4-2-1-3-5-6;2*1-5(2,7)6(3,4)8;2*2-1(3,4)7(5)6;1-2/h1-4,7-12,15-16H,5-6,13-14H2,(H,24,25,26)(H2,27,28,29,31);4-7,10-13,16H,8-9,14-15H2,1-3H3,(H2,23,24,25,27);5,7-9H,6,10-11H2,1-4H3;9H,8,10-11H2,1-7H3;5H,4,6-7H2,1-3H3;4-7H2,1-3H3;2-4H,1H3;1-3H,(H,8,9,10);1-5H,7H2;2*7-8H,1-4H3;2*(H,5,6);/p-2.
What are the key properties of CID 161081355?
CID 161081355 has a molecular weight of 2954.98 g/mol, XLogP of 24.84, 15 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161081355 is sourced from PubChem (CID 161081355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).