CID 164759277

C54H32F4O6S4 — CID 164759277

IUPAC—
SMILESO=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc6cc(F)c(F)cc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C54H32F4O6S4/c55-35-15-23-11-29-30(12-24(23)16-36(35)56)44(60)33(43(29)59)19-27-21-39-47(65-27)49-41(53(63-39)7-3-1-4-8-53)51-52(67-49)42-50(68-51)48-40(64-54(42)9-5-2-6-10-54)22-28(66-48)20-34-45(61)31-13-25-17-37(57)38(58)18-26(25)14-32(31)46(34)62/h11-22H,1-10H2
InChIKeyOXKVUSWYHVDYFB-UHFFFAOYSA-N
MW981.10 g/mol
LogP15.31
Rot. Bonds2

About CID 164759277

CID 164759277 (PubChem CID 164759277) has the molecular formula C54H32F4O6S4 and a molecular weight of 981.10 g/mol.

Molecular Properties

Compound NameCID 164759277
PubChem CID164759277
Molecular FormulaC54H32F4O6S4
Molecular Weight981.10 g/mol
Exact Mass980.10
IUPAC Name—
SMILESO=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc6cc(F)c(F)cc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C54H32F4O6S4/c55-35-15-23-11-29-30(12-24(23)16-36(35)56)44(60)33(43(29)59)19-27-21-39-47(65-27)49-41(53(63-39)7-3-1-4-8-53)51-52(67-49)42-50(68-51)48-40(64-54(42)9-5-2-6-10-54)22-28(66-48)20-34-45(61)31-13-25-17-37(57)38(58)18-26(25)14-32(31)46(34)62/h11-22H,1-10H2
InChIKeyOXKVUSWYHVDYFB-UHFFFAOYSA-N
XLogP15.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.10
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 164759277?
The IUPAC name of CID 164759277 (CID 164759277) is not available.
What is the SMILES notation for CID 164759277?
The canonical SMILES for CID 164759277 is O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc6cc(F)c(F)cc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.
What is the InChIKey of CID 164759277?
The InChIKey is OXKVUSWYHVDYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32F4O6S4/c55-35-15-23-11-29-30(12-24(23)16-36(35)56)44(60)33(43(29)59)19-27-21-39-47(65-27)49-41(53(63-39)7-3-1-4-8-53)51-52(67-49)42-50(68-51)48-40(64-54(42)9-5-2-6-10-54)22-28(66-48)20-34-45(61)31-13-25-17-37(57)38(58)18-26(25)14-32(31)46(34)62/h11-22H,1-10H2.
What are the key properties of CID 164759277?
CID 164759277 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 164759277 is sourced from PubChem (CID 164759277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).