CID 157236711

C101H126B5Cl2N16O17 — CID 157236711

IUPAC—
SMILESCB(O)N1CCC(=O)CC1.CB(O)N1CCc2[nH]c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3c2C1.CB(O)N1CCc2[nH]c3ccc(C(=O)O)cc3c2C1.C[B]OOCB=O.Cl.Cl.NNc1ccc(C(=O)O)cc1.O=C(O)c1ccc(NN=C2CCNCC2)cc1.O=C(O)c1ccc2[nH]c3c(c2c1)CNCC3.O=C(c1ccc2[nH]c3c(c2c1)CNCC3)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H30BN3O2.C24H27N3O.C13H15BN2O3.C12H15N3O2.C12H12N2O2.C7H8N2O2.C6H12BNO2.C2H5B2O3.2ClH/c1-26(31)29-14-11-24-22(17-29)21-16-20(7-8-23(21)27-24)25(30)28-12-9-19(10-13-28)15-18-5-3-2-4-6-18;28-24(27-12-9-18(10-13-27)14-17-4-2-1-3-5-17)19-6-7-22-20(15-19)21-16-25-11-8-23(21)26-22;1-14(19)16-5-4-12-10(7-16)9-6-8(13(17)18)2-3-11(9)15-12;16-12(17)9-1-3-10(4-2-9)14-15-11-5-7-13-8-6-11;15-12(16)7-1-2-10-8(5-7)9-6-13-4-3-11(9)14-10;8-9-6-3-1-5(2-4-6)7(10)11;1-7(10)8-4-2-6(9)3-5-8;1-3-7-6-2-4-5;;/h2-8,16,19,27,31H,9-15,17H2,1H3;1-7,15,18,25-26H,8-14,16H2;2-3,6,15,19H,4-5,7H2,1H3,(H,17,18);1-4,13-14H,5-8H2,(H,16,17);1-2,5,13-14H,3-4,6H2,(H,15,16);1-4,9H,8H2,(H,10,11);10H,2-5H2,1H3;2H2,1H3;2*1H
InChIKeyLRSFBOUGWHIRDI-UHFFFAOYSA-N
MW1961.18 g/mol
LogP12.91
Rot. Bonds20

About CID 157236711

CID 157236711 (PubChem CID 157236711) has the molecular formula C101H126B5Cl2N16O17 and a molecular weight of 1961.18 g/mol.

Molecular Properties

Compound NameCID 157236711
PubChem CID157236711
Molecular FormulaC101H126B5Cl2N16O17
Molecular Weight1961.18 g/mol
Exact Mass1959.93
IUPAC Name—
SMILESCB(O)N1CCC(=O)CC1.CB(O)N1CCc2[nH]c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3c2C1.CB(O)N1CCc2[nH]c3ccc(C(=O)O)cc3c2C1.C[B]OOCB=O.Cl.Cl.NNc1ccc(C(=O)O)cc1.O=C(O)c1ccc(NN=C2CCNCC2)cc1.O=C(O)c1ccc2[nH]c3c(c2c1)CNCC3.O=C(c1ccc2[nH]c3c(c2c1)CNCC3)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H30BN3O2.C24H27N3O.C13H15BN2O3.C12H15N3O2.C12H12N2O2.C7H8N2O2.C6H12BNO2.C2H5B2O3.2ClH/c1-26(31)29-14-11-24-22(17-29)21-16-20(7-8-23(21)27-24)25(30)28-12-9-19(10-13-28)15-18-5-3-2-4-6-18;28-24(27-12-9-18(10-13-27)14-17-4-2-1-3-5-17)19-6-7-22-20(15-19)21-16-25-11-8-23(21)26-22;1-14(19)16-5-4-12-10(7-16)9-6-8(13(17)18)2-3-11(9)15-12;16-12(17)9-1-3-10(4-2-9)14-15-11-5-7-13-8-6-11;15-12(16)7-1-2-10-8(5-7)9-6-13-4-3-11(9)14-10;8-9-6-3-1-5(2-4-6)7(10)11;1-7(10)8-4-2-6(9)3-5-8;1-3-7-6-2-4-5;;/h2-8,16,19,27,31H,9-15,17H2,1H3;1-7,15,18,25-26H,8-14,16H2;2-3,6,15,19H,4-5,7H2,1H3,(H,17,18);1-4,13-14H,5-8H2,(H,16,17);1-2,5,13-14H,3-4,6H2,(H,15,16);1-4,9H,8H2,(H,10,11);10H,2-5H2,1H3;2H2,1H3;2*1H
InChIKeyLRSFBOUGWHIRDI-UHFFFAOYSA-N
XLogP12.91
TPSA474.52 Ų
H-Bond Donors17
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001961.18
LogP ≤ 512.91
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157236711?
The IUPAC name of CID 157236711 (CID 157236711) is not available.
What is the SMILES notation for CID 157236711?
The canonical SMILES for CID 157236711 is CB(O)N1CCC(=O)CC1.CB(O)N1CCc2[nH]c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3c2C1.CB(O)N1CCc2[nH]c3ccc(C(=O)O)cc3c2C1.C[B]OOCB=O.Cl.Cl.NNc1ccc(C(=O)O)cc1.O=C(O)c1ccc(NN=C2CCNCC2)cc1.O=C(O)c1ccc2[nH]c3c(c2c1)CNCC3.O=C(c1ccc2[nH]c3c(c2c1)CNCC3)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of CID 157236711?
The InChIKey is LRSFBOUGWHIRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BN3O2.C24H27N3O.C13H15BN2O3.C12H15N3O2.C12H12N2O2.C7H8N2O2.C6H12BNO2.C2H5B2O3.2ClH/c1-26(31)29-14-11-24-22(17-29)21-16-20(7-8-23(21)27-24)25(30)28-12-9-19(10-13-28)15-18-5-3-2-4-6-18;28-24(27-12-9-18(10-13-27)14-17-4-2-1-3-5-17)19-6-7-22-20(15-19)21-16-25-11-8-23(21)26-22;1-14(19)16-5-4-12-10(7-16)9-6-8(13(17)18)2-3-11(9)15-12;16-12(17)9-1-3-10(4-2-9)14-15-11-5-7-13-8-6-11;15-12(16)7-1-2-10-8(5-7)9-6-13-4-3-11(9)14-10;8-9-6-3-1-5(2-4-6)7(10)11;1-7(10)8-4-2-6(9)3-5-8;1-3-7-6-2-4-5;;/h2-8,16,19,27,31H,9-15,17H2,1H3;1-7,15,18,25-26H,8-14,16H2;2-3,6,15,19H,4-5,7H2,1H3,(H,17,18);1-4,13-14H,5-8H2,(H,16,17);1-2,5,13-14H,3-4,6H2,(H,15,16);1-4,9H,8H2,(H,10,11);10H,2-5H2,1H3;2H2,1H3;2*1H.
What are the key properties of CID 157236711?
CID 157236711 has a molecular weight of 1961.18 g/mol, XLogP of 12.91, 20 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157236711 is sourced from PubChem (CID 157236711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).