CID 158491725

C146H144BCl5N17O25 — CID 158491725

IUPAC—
SMILESC=CC(=O)N1CCC(c2cnc(Oc3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2)CC1.CC(C)(C)OC(=O)N1CC=C(O[B]O)CC1.CC(C)(C)OC(=O)N1CC=C(c2cnc(Oc3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2)CC1.Cl.Cl.NC(=O)c1cc(C2=CCNCC2)cnc1Oc1cccc(Oc2ccccc2)c1.NC(=O)c1cc(C2CCNCC2)cnc1Oc1cccc(Oc2ccccc2)c1.NC(=O)c1cc(Cl)cnc1Cl.NC(=O)c1cc(Cl)cnc1Oc1ccc(Oc2ccccc2)cc1.Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H29N3O5.C26H25N3O4.C23H23N3O3.C23H21N3O3.C18H13ClN2O3.C12H10O2.C10H17BNO4.C6H4Cl2N2O.2ClH/c1-28(2,3)36-27(33)31-15-13-19(14-16-31)20-17-24(25(29)32)26(30-18-20)35-23-11-9-22(10-12-23)34-21-7-5-4-6-8-21;1-2-24(30)29-14-12-18(13-15-29)19-16-23(25(27)31)26(28-17-19)33-22-10-8-21(9-11-22)32-20-6-4-3-5-7-20;2*24-22(27)21-13-17(16-9-11-25-12-10-16)15-26-23(21)29-20-8-4-7-19(14-20)28-18-5-2-1-3-6-18;19-12-10-16(17(20)22)18(21-11-12)24-15-8-6-14(7-9-15)23-13-4-2-1-3-5-13;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-10(2,3)15-9(13)12-6-4-8(5-7-12)16-11-14;7-3-1-4(6(9)11)5(8)10-2-3;;/h4-13,17-18H,14-16H2,1-3H3,(H2,29,32);2-11,16-18H,1,12-15H2,(H2,27,31);1-8,13-16,25H,9-12H2,(H2,24,27);1-9,13-15,25H,10-12H2,(H2,24,27);1-11H,(H2,20,22);1-9,13H;4,14H,5-7H2,1-3H3;1-2H,(H2,9,11);2*1H
InChIKeyNFBQATOCAJRDCC-UHFFFAOYSA-N
MW2724.93 g/mol
LogP29.81
Rot. Bonds35

About CID 158491725

CID 158491725 (PubChem CID 158491725) has the molecular formula C146H144BCl5N17O25 and a molecular weight of 2724.93 g/mol.

Molecular Properties

Compound NameCID 158491725
PubChem CID158491725
Molecular FormulaC146H144BCl5N17O25
Molecular Weight2724.93 g/mol
Exact Mass2720.91
IUPAC Name—
SMILESC=CC(=O)N1CCC(c2cnc(Oc3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2)CC1.CC(C)(C)OC(=O)N1CC=C(O[B]O)CC1.CC(C)(C)OC(=O)N1CC=C(c2cnc(Oc3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2)CC1.Cl.Cl.NC(=O)c1cc(C2=CCNCC2)cnc1Oc1cccc(Oc2ccccc2)c1.NC(=O)c1cc(C2CCNCC2)cnc1Oc1cccc(Oc2ccccc2)c1.NC(=O)c1cc(Cl)cnc1Cl.NC(=O)c1cc(Cl)cnc1Oc1ccc(Oc2ccccc2)cc1.Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H29N3O5.C26H25N3O4.C23H23N3O3.C23H21N3O3.C18H13ClN2O3.C12H10O2.C10H17BNO4.C6H4Cl2N2O.2ClH/c1-28(2,3)36-27(33)31-15-13-19(14-16-31)20-17-24(25(29)32)26(30-18-20)35-23-11-9-22(10-12-23)34-21-7-5-4-6-8-21;1-2-24(30)29-14-12-18(13-15-29)19-16-23(25(27)31)26(28-17-19)33-22-10-8-21(9-11-22)32-20-6-4-3-5-7-20;2*24-22(27)21-13-17(16-9-11-25-12-10-16)15-26-23(21)29-20-8-4-7-19(14-20)28-18-5-2-1-3-6-18;19-12-10-16(17(20)22)18(21-11-12)24-15-8-6-14(7-9-15)23-13-4-2-1-3-5-13;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-10(2,3)15-9(13)12-6-4-8(5-7-12)16-11-14;7-3-1-4(6(9)11)5(8)10-2-3;;/h4-13,17-18H,14-16H2,1-3H3,(H2,29,32);2-11,16-18H,1,12-15H2,(H2,27,31);1-8,13-16,25H,9-12H2,(H2,24,27);1-9,13-15,25H,10-12H2,(H2,24,27);1-11H,(H2,20,22);1-9,13H;4,14H,5-7H2,1-3H3;1-2H,(H2,9,11);2*1H
InChIKeyNFBQATOCAJRDCC-UHFFFAOYSA-N
XLogP29.81
TPSA590.55 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds35
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002724.93
LogP ≤ 529.81
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158491725?
The IUPAC name of CID 158491725 (CID 158491725) is not available.
What is the SMILES notation for CID 158491725?
The canonical SMILES for CID 158491725 is C=CC(=O)N1CCC(c2cnc(Oc3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2)CC1.CC(C)(C)OC(=O)N1CC=C(O[B]O)CC1.CC(C)(C)OC(=O)N1CC=C(c2cnc(Oc3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2)CC1.Cl.Cl.NC(=O)c1cc(C2=CCNCC2)cnc1Oc1cccc(Oc2ccccc2)c1.NC(=O)c1cc(C2CCNCC2)cnc1Oc1cccc(Oc2ccccc2)c1.NC(=O)c1cc(Cl)cnc1Cl.NC(=O)c1cc(Cl)cnc1Oc1ccc(Oc2ccccc2)cc1.Oc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of CID 158491725?
The InChIKey is NFBQATOCAJRDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5.C26H25N3O4.C23H23N3O3.C23H21N3O3.C18H13ClN2O3.C12H10O2.C10H17BNO4.C6H4Cl2N2O.2ClH/c1-28(2,3)36-27(33)31-15-13-19(14-16-31)20-17-24(25(29)32)26(30-18-20)35-23-11-9-22(10-12-23)34-21-7-5-4-6-8-21;1-2-24(30)29-14-12-18(13-15-29)19-16-23(25(27)31)26(28-17-19)33-22-10-8-21(9-11-22)32-20-6-4-3-5-7-20;2*24-22(27)21-13-17(16-9-11-25-12-10-16)15-26-23(21)29-20-8-4-7-19(14-20)28-18-5-2-1-3-6-18;19-12-10-16(17(20)22)18(21-11-12)24-15-8-6-14(7-9-15)23-13-4-2-1-3-5-13;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-10(2,3)15-9(13)12-6-4-8(5-7-12)16-11-14;7-3-1-4(6(9)11)5(8)10-2-3;;/h4-13,17-18H,14-16H2,1-3H3,(H2,29,32);2-11,16-18H,1,12-15H2,(H2,27,31);1-8,13-16,25H,9-12H2,(H2,24,27);1-9,13-15,25H,10-12H2,(H2,24,27);1-11H,(H2,20,22);1-9,13H;4,14H,5-7H2,1-3H3;1-2H,(H2,9,11);2*1H.
What are the key properties of CID 158491725?
CID 158491725 has a molecular weight of 2724.93 g/mol, XLogP of 29.81, 35 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158491725 is sourced from PubChem (CID 158491725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).