CID 174064316

C40H41Cl2FN5O4SSi — CID 174064316

About CID 174064316

CID 174064316 (PubChem CID 174064316) has the molecular formula C40H41Cl2FN5O4SSi and a molecular weight of 805.86 g/mol.

Molecular Properties

• Compound Name: CID 174064316
• PubChem CID: 174064316
• Molecular Formula: C40H41Cl2FN5O4SSi
• Molecular Weight: 805.86 g/mol
• Exact Mass: 804.20
• IUPAC Name: —
• SMILES: CSc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@H]1C[C@H]3[C@@H](C)[C@H]3N1C(=O)OCC[Si])n2[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C40H41Cl2FN5O4SSi/c1-19-23-16-28(48(34(19)23)39(50)51-12-13-54)27-17-25-36(47(27)35-21-15-29(35)46(18-21)38(49)52-40(2,3)4)24-14-20(8-7-11-44)30(22-9-6-10-26(41)31(22)42)32(43)33(24)45-37(25)53-5/h6,9-10,14,17,19,21,23,28-29,34-35H,7-8,12-13,15-16,18H2,1-5H3/t19-,21-,23+,28-,29-,34-,35+/m1/s1
• InChIKey: HTNYYQRUIDEJJK-ASJUAVDYSA-N
• XLogP: 9.77
• TPSA: 100.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.86
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174064316?

The IUPAC name of CID 174064316 (CID 174064316) is not available.

What is the SMILES notation for CID 174064316?

The canonical SMILES for CID 174064316 is CSc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@H]1C[C@H]3[C@@H](C)[C@H]3N1C(=O)OCC[Si])n2[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2.

What is the InChIKey of CID 174064316?

The InChIKey is HTNYYQRUIDEJJK-ASJUAVDYSA-N. The full InChI is InChI=1S/C40H41Cl2FN5O4SSi/c1-19-23-16-28(48(34(19)23)39(50)51-12-13-54)27-17-25-36(47(27)35-21-15-29(35)46(18-21)38(49)52-40(2,3)4)24-14-20(8-7-11-44)30(22-9-6-10-26(41)31(22)42)32(43)33(24)45-37(25)53-5/h6,9-10,14,17,19,21,23,28-29,34-35H,7-8,12-13,15-16,18H2,1-5H3/t19-,21-,23+,28-,29-,34-,35+/m1/s1.

What are the key properties of CID 174064316?

CID 174064316 has a molecular weight of 805.86 g/mol, XLogP of 9.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174064316 is sourced from PubChem (CID 174064316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).