CID 172918348

C83H105B3CsFN15O18SSi2 — CID 172918348

About CID 172918348

CID 172918348 (PubChem CID 172918348) has the molecular formula C83H105B3CsFN15O18SSi2 and a molecular weight of 1873.42 g/mol.

Molecular Properties

• Compound Name: CID 172918348
• PubChem CID: 172918348
• Molecular Formula: C83H105B3CsFN15O18SSi2
• Molecular Weight: 1873.42 g/mol
• Exact Mass: 1872.63
• IUPAC Name: —
• SMILES: C.C#C[Si](C)(C)C.C[Si](C)(C)c1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.O=C1N(O)[C@H]2CN1[C@H](c1ccon1)CC21CC1.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2/C=N/O.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2c1ccon1.O=C1N2C[C@H](N1OS(=O)(=O)O)C1(CC1)C[C@H]2c1ccon1.[B][B][B].[Cs+].[F-]
• InChI: InChI=1S/C21H27N3O3Si.C18H19N3O3.C16H19N3O3.C11H13N3O6S.C11H13N3O3.C5H10Si.CH4.B3.Cs.FH/c1-28(2,3)19-11-16(22-27-19)17-12-21(9-10-21)18-13-23(17)20(25)24(18)26-14-15-7-5-4-6-8-15;22-17-20-11-16(21(17)24-12-13-4-2-1-3-5-13)18(7-8-18)10-15(20)14-6-9-23-19-14;20-15-18-10-14(16(6-7-16)8-13(18)9-17-21)19(15)22-11-12-4-2-1-3-5-12;15-10-13-6-9(14(10)20-21(16,17)18)11(2-3-11)5-8(13)7-1-4-19-12-7;15-10-13-6-9(14(10)16)11(2-3-11)5-8(13)7-1-4-17-12-7;1-5-6(2,3)4;;1-3-2;;/h4-8,11,17-18H,9-10,12-14H2,1-3H3;1-6,9,15-16H,7-8,10-12H2;1-5,9,13-14,21H,6-8,10-11H2;1,4,8-9H,2-3,5-6H2,(H,16,17,18);1,4,8-9,16H,2-3,5-6H2;1H,2-4H3;1H4;;;1H/q;;;;;;;;+1;/p-1/b;;17-9+;;;;;;;/t17-,18-;15-,16-;13-,14-;2*8-,9-;;;;;/m00000...../s1
• InChIKey: YMIGVHZVHVBBTP-REBRYDPGSA-M
• XLogP: 6.19
• TPSA: 365.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1873.42
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 172918348?

The IUPAC name of CID 172918348 (CID 172918348) is not available.

What is the SMILES notation for CID 172918348?

The canonical SMILES for CID 172918348 is C.C#C[Si](C)(C)C.C[Si](C)(C)c1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.O=C1N(O)[C@H]2CN1[C@H](c1ccon1)CC21CC1.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2/C=N/O.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2c1ccon1.O=C1N2C[C@H](N1OS(=O)(=O)O)C1(CC1)C[C@H]2c1ccon1.[B][B][B].[Cs+].[F-].

What is the InChIKey of CID 172918348?

The InChIKey is YMIGVHZVHVBBTP-REBRYDPGSA-M. The full InChI is InChI=1S/C21H27N3O3Si.C18H19N3O3.C16H19N3O3.C11H13N3O6S.C11H13N3O3.C5H10Si.CH4.B3.Cs.FH/c1-28(2,3)19-11-16(22-27-19)17-12-21(9-10-21)18-13-23(17)20(25)24(18)26-14-15-7-5-4-6-8-15;22-17-20-11-16(21(17)24-12-13-4-2-1-3-5-13)18(7-8-18)10-15(20)14-6-9-23-19-14;20-15-18-10-14(16(6-7-16)8-13(18)9-17-21)19(15)22-11-12-4-2-1-3-5-12;15-10-13-6-9(14(10)20-21(16,17)18)11(2-3-11)5-8(13)7-1-4-19-12-7;15-10-13-6-9(14(10)16)11(2-3-11)5-8(13)7-1-4-17-12-7;1-5-6(2,3)4;;1-3-2;;/h4-8,11,17-18H,9-10,12-14H2,1-3H3;1-6,9,15-16H,7-8,10-12H2;1-5,9,13-14,21H,6-8,10-11H2;1,4,8-9H,2-3,5-6H2,(H,16,17,18);1,4,8-9,16H,2-3,5-6H2;1H,2-4H3;1H4;;;1H/q;;;;;;;;+1;/p-1/b;;17-9+;;;;;;;/t17-,18-;15-,16-;13-,14-;2*8-,9-;;;;;/m00000...../s1.

What are the key properties of CID 172918348?

CID 172918348 has a molecular weight of 1873.42 g/mol, XLogP of 6.19, 17 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172918348 is sourced from PubChem (CID 172918348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).