CID 164759441

C54H32F4N6O4S2 — CID 164759441

About CID 164759441

CID 164759441 (PubChem CID 164759441) has the molecular formula C54H32F4N6O4S2 and a molecular weight of 969.01 g/mol.

Molecular Properties

• Compound Name: CID 164759441
• PubChem CID: 164759441
• Molecular Formula: C54H32F4N6O4S2
• Molecular Weight: 969.01 g/mol
• Exact Mass: 968.19
• IUPAC Name: —
• SMILES: N#CC(C#N)=C1/C(=C/c2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6nc(/C=C7\C(=O)c8cc(F)c(F)cc8C7=C(C#N)C#N)sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2cc(F)c(F)cc21
• InChI: InChI=1S/C54H32F4N6O4S2/c55-37-15-29-31(17-39(37)57)47(65)35(45(29)27(21-59)22-60)19-43-63-51-49(69-43)33-11-26-14-42-34(12-25(26)13-41(33)67-53(51)7-3-1-4-8-53)50-52(54(68-42)9-5-2-6-10-54)64-44(70-50)20-36-46(28(23-61)24-62)30-16-38(56)40(58)18-32(30)48(36)66/h11-20,25-26H,1-10H2/b35-19-,36-20-
• InChIKey: YZVAUJCAXRJDOQ-ZIVFCYQMSA-N
• XLogP: 12.19
• TPSA: 173.54 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.01
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164759441?

The IUPAC name of CID 164759441 (CID 164759441) is not available.

What is the SMILES notation for CID 164759441?

The canonical SMILES for CID 164759441 is N#CC(C#N)=C1/C(=C/c2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6nc(/C=C7\C(=O)c8cc(F)c(F)cc8C7=C(C#N)C#N)sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2cc(F)c(F)cc21.

What is the InChIKey of CID 164759441?

The InChIKey is YZVAUJCAXRJDOQ-ZIVFCYQMSA-N. The full InChI is InChI=1S/C54H32F4N6O4S2/c55-37-15-29-31(17-39(37)57)47(65)35(45(29)27(21-59)22-60)19-43-63-51-49(69-43)33-11-26-14-42-34(12-25(26)13-41(33)67-53(51)7-3-1-4-8-53)50-52(54(68-42)9-5-2-6-10-54)64-44(70-50)20-36-46(28(23-61)24-62)30-16-38(56)40(58)18-32(30)48(36)66/h11-20,25-26H,1-10H2/b35-19-,36-20-.

What are the key properties of CID 164759441?

CID 164759441 has a molecular weight of 969.01 g/mol, XLogP of 12.19, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164759441 is sourced from PubChem (CID 164759441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).