CID 158155650

C127H130BClN25O16 — CID 158155650

IUPAC—
SMILESCN(C/C=C/C(=O)Cl)C1CC1.CNc1cc(C)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cc(N(C)C(=O)/C=C/CN(C)C2CC2)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cc(N(C)C(=O)OC(C)(C)C)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cc(N(C)C(=O)OC(C)(C)C)cc(N2C(=O)Cc3c(N)ncnc32)c1.O[B]Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C33H33N7O3.C30H30N6O4.C25H22N6O2.C19H23N5O3.C12H10BO3.C8H12ClNO/c1-22-18-25(38(3)29(41)10-7-17-37(2)23-11-12-23)20-26(19-22)40-32-30(31(34)35-21-36-32)39(33(40)42)24-13-15-28(16-14-24)43-27-8-5-4-6-9-27;1-19-15-21(34(5)29(38)40-30(2,3)4)17-22(16-19)36-27-25(26(31)32-18-33-27)35(28(36)37)20-11-13-24(14-12-20)39-23-9-7-6-8-10-23;1-16-12-17(27-2)14-19(13-16)31-24-22(23(26)28-15-29-24)30(25(31)32)18-8-10-21(11-9-18)33-20-6-4-3-5-7-20;1-11-6-12(23(5)18(26)27-19(2,3)4)8-13(7-11)24-15(25)9-14-16(20)21-10-22-17(14)24;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;1-10(7-4-5-7)6-2-3-8(9)11/h4-10,13-16,18-21,23H,11-12,17H2,1-3H3,(H2,34,35,36);6-18H,1-5H3,(H2,31,32,33);3-15,27H,1-2H3,(H2,26,28,29);6-8,10H,9H2,1-5H3,(H2,20,21,22);1-9,14H;2-3,7H,4-6H2,1H3/b10-7+;;;;;3-2+
InChIKeyIKFFLDYQSNGEPU-RJCLTSBSSA-N
MW2308.86 g/mol
LogP21.53
Rot. Bonds29

About CID 158155650

CID 158155650 (PubChem CID 158155650) has the molecular formula C127H130BClN25O16 and a molecular weight of 2308.86 g/mol.

Molecular Properties

Compound NameCID 158155650
PubChem CID158155650
Molecular FormulaC127H130BClN25O16
Molecular Weight2308.86 g/mol
Exact Mass2306.99
IUPAC Name—
SMILESCN(C/C=C/C(=O)Cl)C1CC1.CNc1cc(C)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cc(N(C)C(=O)/C=C/CN(C)C2CC2)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cc(N(C)C(=O)OC(C)(C)C)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cc(N(C)C(=O)OC(C)(C)C)cc(N2C(=O)Cc3c(N)ncnc32)c1.O[B]Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C33H33N7O3.C30H30N6O4.C25H22N6O2.C19H23N5O3.C12H10BO3.C8H12ClNO/c1-22-18-25(38(3)29(41)10-7-17-37(2)23-11-12-23)20-26(19-22)40-32-30(31(34)35-21-36-32)39(33(40)42)24-13-15-28(16-14-24)43-27-8-5-4-6-9-27;1-19-15-21(34(5)29(38)40-30(2,3)4)17-22(16-19)36-27-25(26(31)32-18-33-27)35(28(36)37)20-11-13-24(14-12-20)39-23-9-7-6-8-10-23;1-16-12-17(27-2)14-19(13-16)31-24-22(23(26)28-15-29-24)30(25(31)32)18-8-10-21(11-9-18)33-20-6-4-3-5-7-20;1-11-6-12(23(5)18(26)27-19(2,3)4)8-13(7-11)24-15(25)9-14-16(20)21-10-22-17(14)24;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;1-10(7-4-5-7)6-2-3-8(9)11/h4-10,13-16,18-21,23H,11-12,17H2,1-3H3,(H2,34,35,36);6-18H,1-5H3,(H2,31,32,33);3-15,27H,1-2H3,(H2,26,28,29);6-8,10H,9H2,1-5H3,(H2,20,21,22);1-9,14H;2-3,7H,4-6H2,1H3/b10-7+;;;;;3-2+
InChIKeyIKFFLDYQSNGEPU-RJCLTSBSSA-N
XLogP21.53
TPSA489.65 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds29
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002308.86
LogP ≤ 521.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 158155650 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 158155650?
The IUPAC name of CID 158155650 (CID 158155650) is not available.
What is the SMILES notation for CID 158155650?
The canonical SMILES for CID 158155650 is CN(C/C=C/C(=O)Cl)C1CC1.CNc1cc(C)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cc(N(C)C(=O)/C=C/CN(C)C2CC2)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cc(N(C)C(=O)OC(C)(C)C)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cc(N(C)C(=O)OC(C)(C)C)cc(N2C(=O)Cc3c(N)ncnc32)c1.O[B]Oc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of CID 158155650?
The InChIKey is IKFFLDYQSNGEPU-RJCLTSBSSA-N. The full InChI is InChI=1S/C33H33N7O3.C30H30N6O4.C25H22N6O2.C19H23N5O3.C12H10BO3.C8H12ClNO/c1-22-18-25(38(3)29(41)10-7-17-37(2)23-11-12-23)20-26(19-22)40-32-30(31(34)35-21-36-32)39(33(40)42)24-13-15-28(16-14-24)43-27-8-5-4-6-9-27;1-19-15-21(34(5)29(38)40-30(2,3)4)17-22(16-19)36-27-25(26(31)32-18-33-27)35(28(36)37)20-11-13-24(14-12-20)39-23-9-7-6-8-10-23;1-16-12-17(27-2)14-19(13-16)31-24-22(23(26)28-15-29-24)30(25(31)32)18-8-10-21(11-9-18)33-20-6-4-3-5-7-20;1-11-6-12(23(5)18(26)27-19(2,3)4)8-13(7-11)24-15(25)9-14-16(20)21-10-22-17(14)24;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;1-10(7-4-5-7)6-2-3-8(9)11/h4-10,13-16,18-21,23H,11-12,17H2,1-3H3,(H2,34,35,36);6-18H,1-5H3,(H2,31,32,33);3-15,27H,1-2H3,(H2,26,28,29);6-8,10H,9H2,1-5H3,(H2,20,21,22);1-9,14H;2-3,7H,4-6H2,1H3/b10-7+;;;;;3-2+.
What are the key properties of CID 158155650?
CID 158155650 has a molecular weight of 2308.86 g/mol, XLogP of 21.53, 29 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158155650 is sourced from PubChem (CID 158155650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).