CID 158163875

C127H132BClN23O16 — CID 158163875

About CID 158163875

CID 158163875 (PubChem CID 158163875) has the molecular formula C127H132BClN23O16 and a molecular weight of 2282.86 g/mol.

Molecular Properties

• Compound Name: CID 158163875
• PubChem CID: 158163875
• Molecular Formula: C127H132BClN23O16
• Molecular Weight: 2282.86 g/mol
• Exact Mass: 2281.00
• IUPAC Name: —
• SMILES: 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)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(Cc4ccccc4)Cc4ccccc4)ncnc32)c1.Cc1cc(N(C)C(=O)OC(C)(C)C)cc(N2C(=O)Cc3c(N)ncnc32)c1.O[B]Oc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C33H35N5O3.C30H30N6O4.C25H22N6O2.C19H23N5O3.C12H10BO3.C8H12ClNO/c1-23-16-26(36(5)32(40)41-33(2,3)4)18-27(17-23)38-29(39)19-28-30(34-22-35-31(28)38)37(20-24-12-8-6-9-13-24)21-25-14-10-7-11-15-25;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/h6-18,22H,19-21H2,1-5H3;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/b;;;;;3-2+
• InChIKey: CPNGMPCMOWTJNF-GMXKUDHVSA-N
• XLogP: 23.25
• TPSA: 457.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2282.86
LogP ≤ 5	23.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158163875?

The IUPAC name of CID 158163875 (CID 158163875) is not available.

What is the SMILES notation for CID 158163875?

The canonical SMILES for CID 158163875 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)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(Cc4ccccc4)Cc4ccccc4)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 158163875?

The InChIKey is CPNGMPCMOWTJNF-GMXKUDHVSA-N. The full InChI is InChI=1S/C33H35N5O3.C30H30N6O4.C25H22N6O2.C19H23N5O3.C12H10BO3.C8H12ClNO/c1-23-16-26(36(5)32(40)41-33(2,3)4)18-27(17-23)38-29(39)19-28-30(34-22-35-31(28)38)37(20-24-12-8-6-9-13-24)21-25-14-10-7-11-15-25;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/h6-18,22H,19-21H2,1-5H3;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/b;;;;;3-2+.

What are the key properties of CID 158163875?

CID 158163875 has a molecular weight of 2282.86 g/mol, XLogP of 23.25, 27 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158163875 is sourced from PubChem (CID 158163875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).