CID 158613893

C125H134BN22O19 — CID 158613893

About CID 158613893

CID 158613893 (PubChem CID 158613893) has the molecular formula C125H134BN22O19 and a molecular weight of 2259.39 g/mol.

Molecular Properties

• Compound Name: CID 158613893
• PubChem CID: 158613893
• Molecular Formula: C125H134BN22O19
• Molecular Weight: 2259.39 g/mol
• Exact Mass: 2258.03
• IUPAC Name: —
• SMILES: COc1cc(N(C)C(=O)OC(C)(C)C)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.COc1cc(N(C)C(=O)OC(C)(C)C)cc(N2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)c1.COc1cc(N(C)C(=O)OC(C)(C)C)cc(N2C(=O)Cc3c(N)ncnc32)c1.COc1cc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)cc(N(C)C(=O)OC(C)(C)C)c1.O[B]Oc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C33H35N5O4.C31H36N6O3.C30H30N6O5.C19H23N5O4.C12H10BO3/c1-33(2,3)42-32(40)36(4)25-16-26(18-27(17-25)41-5)38-29(39)19-28-30(34-22-35-31(28)38)37(20-23-12-8-6-9-13-23)21-24-14-10-7-11-15-24;1-31(2,3)40-30(38)36(4)25-16-24(17-26(18-25)39-5)35-28-27(32)29(34-21-33-28)37(19-22-12-8-6-9-13-22)20-23-14-10-7-11-15-23;1-30(2,3)41-29(38)34(4)20-15-21(17-24(16-20)39-5)36-27-25(26(31)32-18-33-27)35(28(36)37)19-11-13-23(14-12-19)40-22-9-7-6-8-10-22;1-19(2,3)28-18(26)23(4)11-6-12(8-13(7-11)27-5)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/h6-18,22H,19-21H2,1-5H3;6-18,21H,19-20,32H2,1-5H3,(H,33,34,35);6-18H,1-5H3,(H2,31,32,33);6-8,10H,9H2,1-5H3,(H2,20,21,22);1-9,14H
• InChIKey: IGXITFBYZDZDCM-UHFFFAOYSA-N
• XLogP: 23.04
• TPSA: 470.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2259.39
LogP ≤ 5	23.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158613893?

The IUPAC name of CID 158613893 (CID 158613893) is not available.

What is the SMILES notation for CID 158613893?

The canonical SMILES for CID 158613893 is COc1cc(N(C)C(=O)OC(C)(C)C)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.COc1cc(N(C)C(=O)OC(C)(C)C)cc(N2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)c1.COc1cc(N(C)C(=O)OC(C)(C)C)cc(N2C(=O)Cc3c(N)ncnc32)c1.COc1cc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)cc(N(C)C(=O)OC(C)(C)C)c1.O[B]Oc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of CID 158613893?

The InChIKey is IGXITFBYZDZDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4.C31H36N6O3.C30H30N6O5.C19H23N5O4.C12H10BO3/c1-33(2,3)42-32(40)36(4)25-16-26(18-27(17-25)41-5)38-29(39)19-28-30(34-22-35-31(28)38)37(20-23-12-8-6-9-13-23)21-24-14-10-7-11-15-24;1-31(2,3)40-30(38)36(4)25-16-24(17-26(18-25)39-5)35-28-27(32)29(34-21-33-28)37(19-22-12-8-6-9-13-22)20-23-14-10-7-11-15-23;1-30(2,3)41-29(38)34(4)20-15-21(17-24(16-20)39-5)36-27-25(26(31)32-18-33-27)35(28(36)37)19-11-13-23(14-12-19)40-22-9-7-6-8-10-22;1-19(2,3)28-18(26)23(4)11-6-12(8-13(7-11)27-5)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/h6-18,22H,19-21H2,1-5H3;6-18,21H,19-20,32H2,1-5H3,(H,33,34,35);6-18H,1-5H3,(H2,31,32,33);6-8,10H,9H2,1-5H3,(H2,20,21,22);1-9,14H.

What are the key properties of CID 158613893?

CID 158613893 has a molecular weight of 2259.39 g/mol, XLogP of 23.04, 30 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158613893 is sourced from PubChem (CID 158613893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).