CID 158913826

C89H122BCl3FN19O22P3 — CID 158913826

About CID 158913826

CID 158913826 (PubChem CID 158913826) has the molecular formula C89H122BCl3FN19O22P3 and a molecular weight of 2039.16 g/mol.

Molecular Properties

• Compound Name: CID 158913826
• PubChem CID: 158913826
• Molecular Formula: C89H122BCl3FN19O22P3
• Molecular Weight: 2039.16 g/mol
• Exact Mass: 2036.74
• IUPAC Name: —
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1OCC(CO)N(C)C.CC1(C)OCC(=O)CO1.CN(C)C(CO)CO.CN(C)C1COC(C)(C)OC1.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(OCC(CO)N(C)C)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.[B]
• InChI: InChI=1S/C27H34ClN6O5P.C24H30ClN6O6P.C19H18ClFN5O4P.C8H17NO2.C6H10O3.C5H13NO2.B/c1-7-25(36)30-21-12-20(22(38-4)13-23(21)39-16-17(15-35)34(2)3)32-27-29-14-18(28)26(33-27)31-19-10-8-9-11-24(19)40(5,6)37;1-30(2)15(13-32)14-37-21-11-20(36-3)18(10-19(21)31(33)34)28-24-26-12-16(25)23(29-24)27-17-8-6-7-9-22(17)38(4,5)35;1-30-16-8-12(21)15(26(27)28)9-14(16)24-19-22-10-11(20)18(25-19)23-13-6-4-5-7-17(13)31(2,3)29;1-8(2)10-5-7(6-11-8)9(3)4;1-6(2)8-3-5(7)4-9-6;1-6(2)5(3-7)4-8;/h7-14,17,35H,1,15-16H2,2-6H3,(H,30,36)(H2,29,31,32,33);6-12,15,32H,13-14H2,1-5H3,(H2,26,27,28,29);4-10H,1-3H3,(H2,22,23,24,25);7H,5-6H2,1-4H3;3-4H2,1-2H3;5,7-8H,3-4H2,1-2H3
• InChIKey: ZYWOBIZFJRHQPW-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 510.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 38
• Rotatable Bonds: 36
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2039.16
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158913826?

The IUPAC name of CID 158913826 (CID 158913826) is not available.

What is the SMILES notation for CID 158913826?

The canonical SMILES for CID 158913826 is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1OCC(CO)N(C)C.CC1(C)OCC(=O)CO1.CN(C)C(CO)CO.CN(C)C1COC(C)(C)OC1.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(OCC(CO)N(C)C)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.[B].

What is the InChIKey of CID 158913826?

The InChIKey is ZYWOBIZFJRHQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN6O5P.C24H30ClN6O6P.C19H18ClFN5O4P.C8H17NO2.C6H10O3.C5H13NO2.B/c1-7-25(36)30-21-12-20(22(38-4)13-23(21)39-16-17(15-35)34(2)3)32-27-29-14-18(28)26(33-27)31-19-10-8-9-11-24(19)40(5,6)37;1-30(2)15(13-32)14-37-21-11-20(36-3)18(10-19(21)31(33)34)28-24-26-12-16(25)23(29-24)27-17-8-6-7-9-22(17)38(4,5)35;1-30-16-8-12(21)15(26(27)28)9-14(16)24-19-22-10-11(20)18(25-19)23-13-6-4-5-7-17(13)31(2,3)29;1-8(2)10-5-7(6-11-8)9(3)4;1-6(2)8-3-5(7)4-9-6;1-6(2)5(3-7)4-8;/h7-14,17,35H,1,15-16H2,2-6H3,(H,30,36)(H2,29,31,32,33);6-12,15,32H,13-14H2,1-5H3,(H2,26,27,28,29);4-10H,1-3H3,(H2,22,23,24,25);7H,5-6H2,1-4H3;3-4H2,1-2H3;5,7-8H,3-4H2,1-2H3;.

What are the key properties of CID 158913826?

CID 158913826 has a molecular weight of 2039.16 g/mol, XLogP of 12.86, 36 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158913826 is sourced from PubChem (CID 158913826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).