CID 164759258

C54H32F4O6S4 — CID 164759258

About CID 164759258

CID 164759258 (PubChem CID 164759258) has the molecular formula C54H32F4O6S4 and a molecular weight of 981.10 g/mol.

Molecular Properties

• Compound Name: CID 164759258
• PubChem CID: 164759258
• Molecular Formula: C54H32F4O6S4
• Molecular Weight: 981.10 g/mol
• Exact Mass: 980.10
• IUPAC Name: —
• SMILES: O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(C=C3C(=O)c4cc6cc(F)c(F)cc6cc4C3=O)cc2C2(CCCCC2)O5)C(=O)c2cc3cc(F)c(F)cc3cc21
• InChI: InChI=1S/C54H32F4O6S4/c55-37-15-23-11-29-30(12-24(23)16-38(37)56)42(60)33(41(29)59)19-27-21-35-47(65-27)49-45(63-53(35)7-3-1-4-8-53)51-52(67-49)46-50(68-51)48-36(54(64-46)9-5-2-6-10-54)22-28(66-48)20-34-43(61)31-13-25-17-39(57)40(58)18-26(25)14-32(31)44(34)62/h11-22H,1-10H2
• InChIKey: QTQKIGZNWHJKQC-UHFFFAOYSA-N
• XLogP: 15.31
• TPSA: 86.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.10
LogP ≤ 5	15.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164759258?

The IUPAC name of CID 164759258 (CID 164759258) is not available.

What is the SMILES notation for CID 164759258?

The canonical SMILES for CID 164759258 is O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(C=C3C(=O)c4cc6cc(F)c(F)cc6cc4C3=O)cc2C2(CCCCC2)O5)C(=O)c2cc3cc(F)c(F)cc3cc21.

What is the InChIKey of CID 164759258?

The InChIKey is QTQKIGZNWHJKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32F4O6S4/c55-37-15-23-11-29-30(12-24(23)16-38(37)56)42(60)33(41(29)59)19-27-21-35-47(65-27)49-45(63-53(35)7-3-1-4-8-53)51-52(67-49)46-50(68-51)48-36(54(64-46)9-5-2-6-10-54)22-28(66-48)20-34-43(61)31-13-25-17-39(57)40(58)18-26(25)14-32(31)44(34)62/h11-22H,1-10H2.

What are the key properties of CID 164759258?

CID 164759258 has a molecular weight of 981.10 g/mol, XLogP of 15.31, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164759258 is sourced from PubChem (CID 164759258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).