CID 158837550

C79H79B4Cl6F3N18O14 — CID 158837550

About CID 158837550

CID 158837550 (PubChem CID 158837550) has the molecular formula C79H79B4Cl6F3N18O14 and a molecular weight of 1817.57 g/mol.

Molecular Properties

• Compound Name: CID 158837550
• PubChem CID: 158837550
• Molecular Formula: C79H79B4Cl6F3N18O14
• Molecular Weight: 1817.57 g/mol
• Exact Mass: 1814.45
• IUPAC Name: —
• SMILES: CB(O)N1CCCN(C(=O)c2ccc(NC(=O)c3cc(O[C@H]([B]C#CO)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)CC1.CB(O)N1CCCNCC1.C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCCNCC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.Nc1nnc(C(=O)Nc2ccc(C(=O)O)cc2)cc1O[C@H]([B]C#CO)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C27H26B2Cl2FN6O5.C25H25Cl2FN6O3.C21H13BCl2FN4O5.C6H15BN2O/c1-29(42)38-11-2-10-37(12-13-38)27(41)16-3-5-17(6-4-16)34-26(40)20-15-21(25(33)36-35-20)43-24(28-9-14-39)22-18(30)7-8-19(32)23(22)31;1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(32-33-23(20)29)24(35)31-16-5-3-15(4-6-16)25(36)34-11-2-9-30-10-12-34;23-12-5-6-13(25)17(24)16(12)18(22-7-8-30)34-15-9-14(28-29-19(15)26)20(31)27-11-3-1-10(2-4-11)21(32)33;1-7(10)9-5-2-3-8-4-6-9/h3-8,15,24,39,42H,2,10-13H2,1H3,(H2,33,36)(H,34,40);3-8,13-14,30H,2,9-12H2,1H3,(H2,29,33)(H,31,35);1-6,9,18,30H,(H2,26,29)(H,27,31)(H,32,33);8,10H,2-6H2,1H3/t24-;14-;18-;/m010./s1
• InChIKey: YTAHKSZFNCSPBZ-KVNQPZFMSA-N
• XLogP: 10.34
• TPSA: 459.77 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1817.57
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158837550?

The IUPAC name of CID 158837550 (CID 158837550) is not available.

What is the SMILES notation for CID 158837550?

The canonical SMILES for CID 158837550 is CB(O)N1CCCN(C(=O)c2ccc(NC(=O)c3cc(O[C@H]([B]C#CO)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)CC1.CB(O)N1CCCNCC1.C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCCNCC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.Nc1nnc(C(=O)Nc2ccc(C(=O)O)cc2)cc1O[C@H]([B]C#CO)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of CID 158837550?

The InChIKey is YTAHKSZFNCSPBZ-KVNQPZFMSA-N. The full InChI is InChI=1S/C27H26B2Cl2FN6O5.C25H25Cl2FN6O3.C21H13BCl2FN4O5.C6H15BN2O/c1-29(42)38-11-2-10-37(12-13-38)27(41)16-3-5-17(6-4-16)34-26(40)20-15-21(25(33)36-35-20)43-24(28-9-14-39)22-18(30)7-8-19(32)23(22)31;1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(32-33-23(20)29)24(35)31-16-5-3-15(4-6-16)25(36)34-11-2-9-30-10-12-34;23-12-5-6-13(25)17(24)16(12)18(22-7-8-30)34-15-9-14(28-29-19(15)26)20(31)27-11-3-1-10(2-4-11)21(32)33;1-7(10)9-5-2-3-8-4-6-9/h3-8,15,24,39,42H,2,10-13H2,1H3,(H2,33,36)(H,34,40);3-8,13-14,30H,2,9-12H2,1H3,(H2,29,33)(H,31,35);1-6,9,18,30H,(H2,26,29)(H,27,31)(H,32,33);8,10H,2-6H2,1H3/t24-;14-;18-;/m010./s1.

What are the key properties of CID 158837550?

CID 158837550 has a molecular weight of 1817.57 g/mol, XLogP of 10.34, 22 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158837550 is sourced from PubChem (CID 158837550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).