CID 158173442

C127H130BClN25O16 — CID 158173442

About CID 158173442

CID 158173442 (PubChem CID 158173442) has the molecular formula C127H130BClN25O16 and a molecular weight of 2308.86 g/mol.

Molecular Properties

• Compound Name: CID 158173442
• PubChem CID: 158173442
• Molecular Formula: C127H130BClN25O16
• Molecular Weight: 2308.86 g/mol
• Exact Mass: 2306.99
• IUPAC Name: —
• SMILES: CN(C/C=C/C(=O)Cl)C1CC1.CNc1ccc(C)c(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1ccc(N(C)C(=O)/C=C/CN(C)C2CC2)cc1-n1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1-n1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1N1C(=O)Cc2c(N)ncnc21.O[B]Oc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C33H33N7O3.C30H30N6O4.C25H22N6O2.C19H23N5O3.C12H10BO3.C8H12ClNO/c1-22-11-12-25(38(3)29(41)10-7-19-37(2)23-13-14-23)20-28(22)40-32-30(31(34)35-21-36-32)39(33(40)42)24-15-17-27(18-16-24)43-26-8-5-4-6-9-26;1-19-11-12-21(34(5)29(38)40-30(2,3)4)17-24(19)36-27-25(26(31)32-18-33-27)35(28(36)37)20-13-15-23(16-14-20)39-22-9-7-6-8-10-22;1-16-8-9-17(27-2)14-21(16)31-24-22(23(26)28-15-29-24)30(25(31)32)18-10-12-20(13-11-18)33-19-6-4-3-5-7-19;1-11-6-7-12(23(5)18(26)27-19(2,3)4)8-14(11)24-15(25)9-13-16(20)21-10-22-17(13)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/h4-12,15-18,20-21,23H,13-14,19H2,1-3H3,(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+
• InChIKey: RLGKYTPJKNRKIX-RJCLTSBSSA-N
• XLogP: 21.53
• TPSA: 489.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 29
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2308.86
LogP ≤ 5	21.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

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'}

Frequently Asked Questions

What is the IUPAC name of CID 158173442?

The IUPAC name of CID 158173442 (CID 158173442) is not available.

What is the SMILES notation for CID 158173442?

The canonical SMILES for CID 158173442 is CN(C/C=C/C(=O)Cl)C1CC1.CNc1ccc(C)c(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1ccc(N(C)C(=O)/C=C/CN(C)C2CC2)cc1-n1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1-n1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1N1C(=O)Cc2c(N)ncnc21.O[B]Oc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of CID 158173442?

The InChIKey is RLGKYTPJKNRKIX-RJCLTSBSSA-N. The full InChI is InChI=1S/C33H33N7O3.C30H30N6O4.C25H22N6O2.C19H23N5O3.C12H10BO3.C8H12ClNO/c1-22-11-12-25(38(3)29(41)10-7-19-37(2)23-13-14-23)20-28(22)40-32-30(31(34)35-21-36-32)39(33(40)42)24-15-17-27(18-16-24)43-26-8-5-4-6-9-26;1-19-11-12-21(34(5)29(38)40-30(2,3)4)17-24(19)36-27-25(26(31)32-18-33-27)35(28(36)37)20-13-15-23(16-14-20)39-22-9-7-6-8-10-22;1-16-8-9-17(27-2)14-21(16)31-24-22(23(26)28-15-29-24)30(25(31)32)18-10-12-20(13-11-18)33-19-6-4-3-5-7-19;1-11-6-7-12(23(5)18(26)27-19(2,3)4)8-14(11)24-15(25)9-13-16(20)21-10-22-17(13)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/h4-12,15-18,20-21,23H,13-14,19H2,1-3H3,(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 158173442?

CID 158173442 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 158173442 is sourced from PubChem (CID 158173442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).