CID 158648310

C144H112BClF3N18O20S — CID 158648310

IUPAC—
SMILESNC(=O)/C=C/c1cc(-c2ccncn2)ccc1-c1cccc(OCc2ccccc2)c1.NC(=O)CCc1cc(-c2ccncn2)ccc1-c1cccc(O)c1.O=C(O)/C=C/c1cc(-c2ccncn2)ccc1-c1cccc(OCc2ccccc2)c1.O=Cc1cc(-c2ccncn2)ccc1-c1cccc(OCc2ccccc2)c1.O=Cc1cc(-c2ccncn2)ccc1O.O=Cc1cc(-c2ccncn2)ccc1OS(=O)(=O)C(F)(F)F.O[B]Oc1ccc(O)cc1.Oc1ccc(-c2cc(Cl)ncn2)cc1.Oc1ccc(-c2ccncn2)cc1
InChIInChI=1S/C26H21N3O2.C26H20N2O3.C24H18N2O2.C19H17N3O2.C12H7F3N2O4S.C11H8N2O2.C10H7ClN2O.C10H8N2O.C6H6BO3/c27-26(30)12-10-21-15-22(25-13-14-28-18-29-25)9-11-24(21)20-7-4-8-23(16-20)31-17-19-5-2-1-3-6-19;29-26(30)12-10-21-15-22(25-13-14-27-18-28-25)9-11-24(21)20-7-4-8-23(16-20)31-17-19-5-2-1-3-6-19;27-15-21-13-20(24-11-12-25-17-26-24)9-10-23(21)19-7-4-8-22(14-19)28-16-18-5-2-1-3-6-18;20-19(24)7-5-14-10-15(18-8-9-21-12-22-18)4-6-17(14)13-2-1-3-16(23)11-13;13-12(14,15)22(19,20)21-11-2-1-8(5-9(11)6-18)10-3-4-16-7-17-10;14-6-9-5-8(1-2-11(9)15)10-3-4-12-7-13-10;11-10-5-9(12-6-13-10)7-1-3-8(14)4-2-7;13-9-3-1-8(2-4-9)10-5-6-11-7-12-10;8-5-1-3-6(4-2-5)10-7-9/h1-16,18H,17H2,(H2,27,30);1-16,18H,17H2,(H,29,30);1-15,17H,16H2;1-4,6,8-12,23H,5,7H2,(H2,20,24);1-7H;1-7,15H;1-6,14H;1-7,13H;1-4,8-9H/b2*12-10+;;;;;;;
InChIKeyFURDCBCUSSBKJJ-PSJGDJKVSA-N
MW2549.91 g/mol
LogP27.01
Rot. Bonds35

About CID 158648310

CID 158648310 (PubChem CID 158648310) has the molecular formula C144H112BClF3N18O20S and a molecular weight of 2549.91 g/mol.

Molecular Properties

Compound NameCID 158648310
PubChem CID158648310
Molecular FormulaC144H112BClF3N18O20S
Molecular Weight2549.91 g/mol
Exact Mass2547.78
IUPAC Name—
SMILESNC(=O)/C=C/c1cc(-c2ccncn2)ccc1-c1cccc(OCc2ccccc2)c1.NC(=O)CCc1cc(-c2ccncn2)ccc1-c1cccc(O)c1.O=C(O)/C=C/c1cc(-c2ccncn2)ccc1-c1cccc(OCc2ccccc2)c1.O=Cc1cc(-c2ccncn2)ccc1-c1cccc(OCc2ccccc2)c1.O=Cc1cc(-c2ccncn2)ccc1O.O=Cc1cc(-c2ccncn2)ccc1OS(=O)(=O)C(F)(F)F.O[B]Oc1ccc(O)cc1.Oc1ccc(-c2cc(Cl)ncn2)cc1.Oc1ccc(-c2ccncn2)cc1
InChIInChI=1S/C26H21N3O2.C26H20N2O3.C24H18N2O2.C19H17N3O2.C12H7F3N2O4S.C11H8N2O2.C10H7ClN2O.C10H8N2O.C6H6BO3/c27-26(30)12-10-21-15-22(25-13-14-28-18-29-25)9-11-24(21)20-7-4-8-23(16-20)31-17-19-5-2-1-3-6-19;29-26(30)12-10-21-15-22(25-13-14-27-18-28-25)9-11-24(21)20-7-4-8-23(16-20)31-17-19-5-2-1-3-6-19;27-15-21-13-20(24-11-12-25-17-26-24)9-10-23(21)19-7-4-8-22(14-19)28-16-18-5-2-1-3-6-18;20-19(24)7-5-14-10-15(18-8-9-21-12-22-18)4-6-17(14)13-2-1-3-16(23)11-13;13-12(14,15)22(19,20)21-11-2-1-8(5-9(11)6-18)10-3-4-16-7-17-10;14-6-9-5-8(1-2-11(9)15)10-3-4-12-7-13-10;11-10-5-9(12-6-13-10)7-1-3-8(14)4-2-7;13-9-3-1-8(2-4-9)10-5-6-11-7-12-10;8-5-1-3-6(4-2-5)10-7-9/h1-16,18H,17H2,(H2,27,30);1-16,18H,17H2,(H,29,30);1-15,17H,16H2;1-4,6,8-12,23H,5,7H2,(H2,20,24);1-7H;1-7,15H;1-6,14H;1-7,13H;1-4,8-9H/b2*12-10+;;;;;;;
InChIKeyFURDCBCUSSBKJJ-PSJGDJKVSA-N
XLogP27.01
TPSA582.60 Ų
H-Bond Donors9
H-Bond Acceptors35
Rotatable Bonds35
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002549.91
LogP ≤ 527.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze CID 158648310 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 158648310?
The IUPAC name of CID 158648310 (CID 158648310) is not available.
What is the SMILES notation for CID 158648310?
The canonical SMILES for CID 158648310 is NC(=O)/C=C/c1cc(-c2ccncn2)ccc1-c1cccc(OCc2ccccc2)c1.NC(=O)CCc1cc(-c2ccncn2)ccc1-c1cccc(O)c1.O=C(O)/C=C/c1cc(-c2ccncn2)ccc1-c1cccc(OCc2ccccc2)c1.O=Cc1cc(-c2ccncn2)ccc1-c1cccc(OCc2ccccc2)c1.O=Cc1cc(-c2ccncn2)ccc1O.O=Cc1cc(-c2ccncn2)ccc1OS(=O)(=O)C(F)(F)F.O[B]Oc1ccc(O)cc1.Oc1ccc(-c2cc(Cl)ncn2)cc1.Oc1ccc(-c2ccncn2)cc1.
What is the InChIKey of CID 158648310?
The InChIKey is FURDCBCUSSBKJJ-PSJGDJKVSA-N. The full InChI is InChI=1S/C26H21N3O2.C26H20N2O3.C24H18N2O2.C19H17N3O2.C12H7F3N2O4S.C11H8N2O2.C10H7ClN2O.C10H8N2O.C6H6BO3/c27-26(30)12-10-21-15-22(25-13-14-28-18-29-25)9-11-24(21)20-7-4-8-23(16-20)31-17-19-5-2-1-3-6-19;29-26(30)12-10-21-15-22(25-13-14-27-18-28-25)9-11-24(21)20-7-4-8-23(16-20)31-17-19-5-2-1-3-6-19;27-15-21-13-20(24-11-12-25-17-26-24)9-10-23(21)19-7-4-8-22(14-19)28-16-18-5-2-1-3-6-18;20-19(24)7-5-14-10-15(18-8-9-21-12-22-18)4-6-17(14)13-2-1-3-16(23)11-13;13-12(14,15)22(19,20)21-11-2-1-8(5-9(11)6-18)10-3-4-16-7-17-10;14-6-9-5-8(1-2-11(9)15)10-3-4-12-7-13-10;11-10-5-9(12-6-13-10)7-1-3-8(14)4-2-7;13-9-3-1-8(2-4-9)10-5-6-11-7-12-10;8-5-1-3-6(4-2-5)10-7-9/h1-16,18H,17H2,(H2,27,30);1-16,18H,17H2,(H,29,30);1-15,17H,16H2;1-4,6,8-12,23H,5,7H2,(H2,20,24);1-7H;1-7,15H;1-6,14H;1-7,13H;1-4,8-9H/b2*12-10+;;;;;;;.
What are the key properties of CID 158648310?
CID 158648310 has a molecular weight of 2549.91 g/mol, XLogP of 27.01, 35 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158648310 is sourced from PubChem (CID 158648310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).