CID 167709093

C117H177BClN18O29 — CID 167709093

About CID 167709093

CID 167709093 (PubChem CID 167709093) has the molecular formula C117H177BClN18O29 and a molecular weight of 2347.07 g/mol.

Molecular Properties

• Compound Name: CID 167709093
• PubChem CID: 167709093
• Molecular Formula: C117H177BClN18O29
• Molecular Weight: 2347.07 g/mol
• Exact Mass: 2345.28
• IUPAC Name: —
• SMILES: C.C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CC(CC(=O)O)C1.CC(C)(C)OC(=O)N1CC(CC=O)C1.CC(C)(C)OC(=O)N1CC(CC=O)C1.CC(C)(C)OC(=O)N1CC(CCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1.CC(C)(C)OC(=O)N1CC(CCO)C1.Cl.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CNC5)CC4)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCNCC4)cc3C2=O)C(=O)N1.[2H]CC.[B]
• InChI: InChI=1S/C27H35N5O6.C22H27N5O4.C17H18N4O4.C10H17NO4.C10H19NO3.2C10H17NO3.2C4H8O.C2H6.CH4.B.ClH/c1-27(2,3)38-26(37)31-15-17(16-31)8-9-29-10-12-30(13-11-29)18-4-5-19-20(14-18)25(36)32(24(19)35)21-6-7-22(33)28-23(21)34;28-19-4-3-18(20(29)24-19)27-21(30)16-2-1-15(11-17(16)22(27)31)26-9-7-25(8-10-26)6-5-14-12-23-13-14;22-14-4-3-13(15(23)19-14)21-16(24)11-2-1-10(9-12(11)17(21)25)20-7-5-18-6-8-20;1-10(2,3)15-9(14)11-5-7(6-11)4-8(12)13;3*1-10(2,3)14-9(13)11-6-8(7-11)4-5-12;2*1-2-4-5-3-1;1-2;;;/h4-5,14,17,21H,6-13,15-16H2,1-3H3,(H,28,33,34);1-2,11,14,18,23H,3-10,12-13H2,(H,24,28,29);1-2,9,13,18H,3-8H2,(H,19,22,23);7H,4-6H2,1-3H3,(H,12,13);8,12H,4-7H2,1-3H3;2*5,8H,4,6-7H2,1-3H3;2*1-4H2;1-2H3;1H4;;1H/i;;;;;;;;;1D
• InChIKey: KNTGRFPEXSBFLI-ZOKJOEEZSA-N
• XLogP: 9.53
• TPSA: 548.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 20
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2347.07
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 167709093?

The IUPAC name of CID 167709093 (CID 167709093) is not available.

What is the SMILES notation for CID 167709093?

The canonical SMILES for CID 167709093 is C.C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CC(CC(=O)O)C1.CC(C)(C)OC(=O)N1CC(CC=O)C1.CC(C)(C)OC(=O)N1CC(CC=O)C1.CC(C)(C)OC(=O)N1CC(CCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1.CC(C)(C)OC(=O)N1CC(CCO)C1.Cl.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CNC5)CC4)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCNCC4)cc3C2=O)C(=O)N1.[2H]CC.[B].

What is the InChIKey of CID 167709093?

The InChIKey is KNTGRFPEXSBFLI-ZOKJOEEZSA-N. The full InChI is InChI=1S/C27H35N5O6.C22H27N5O4.C17H18N4O4.C10H17NO4.C10H19NO3.2C10H17NO3.2C4H8O.C2H6.CH4.B.ClH/c1-27(2,3)38-26(37)31-15-17(16-31)8-9-29-10-12-30(13-11-29)18-4-5-19-20(14-18)25(36)32(24(19)35)21-6-7-22(33)28-23(21)34;28-19-4-3-18(20(29)24-19)27-21(30)16-2-1-15(11-17(16)22(27)31)26-9-7-25(8-10-26)6-5-14-12-23-13-14;22-14-4-3-13(15(23)19-14)21-16(24)11-2-1-10(9-12(11)17(21)25)20-7-5-18-6-8-20;1-10(2,3)15-9(14)11-5-7(6-11)4-8(12)13;3*1-10(2,3)14-9(13)11-6-8(7-11)4-5-12;2*1-2-4-5-3-1;1-2;;;/h4-5,14,17,21H,6-13,15-16H2,1-3H3,(H,28,33,34);1-2,11,14,18,23H,3-10,12-13H2,(H,24,28,29);1-2,9,13,18H,3-8H2,(H,19,22,23);7H,4-6H2,1-3H3,(H,12,13);8,12H,4-7H2,1-3H3;2*5,8H,4,6-7H2,1-3H3;2*1-4H2;1-2H3;1H4;;1H/i;;;;;;;;;1D;;;.

What are the key properties of CID 167709093?

CID 167709093 has a molecular weight of 2347.07 g/mol, XLogP of 9.53, 20 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167709093 is sourced from PubChem (CID 167709093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).