CID 164759152

C54H34F4O6S2 — CID 164759152

IUPAC—
SMILESO=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)cc2OC42CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C54H34F4O6S2/c55-41-15-25-11-31-32(12-26(25)16-42(41)56)48(60)37(47(31)59)19-29-21-45-51(65-29)35-24-40-36(23-39(35)53(63-45)7-3-1-4-8-53)52-46(64-54(40)9-5-2-6-10-54)22-30(66-52)20-38-49(61)33-13-27-17-43(57)44(58)18-28(27)14-34(33)50(38)62/h11-24H,1-10H2
InChIKeyVUHHRRWOAOUXAG-UHFFFAOYSA-N
MW918.99 g/mol
LogP14.04
Rot. Bonds2

About CID 164759152

CID 164759152 (PubChem CID 164759152) has the molecular formula C54H34F4O6S2 and a molecular weight of 918.99 g/mol.

Molecular Properties

Compound NameCID 164759152
PubChem CID164759152
Molecular FormulaC54H34F4O6S2
Molecular Weight918.99 g/mol
Exact Mass918.17
IUPAC Name—
SMILESO=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)cc2OC42CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C54H34F4O6S2/c55-41-15-25-11-31-32(12-26(25)16-42(41)56)48(60)37(47(31)59)19-29-21-45-51(65-29)35-24-40-36(23-39(35)53(63-45)7-3-1-4-8-53)52-46(64-54(40)9-5-2-6-10-54)22-30(66-52)20-38-49(61)33-13-27-17-43(57)44(58)18-28(27)14-34(33)50(38)62/h11-24H,1-10H2
InChIKeyVUHHRRWOAOUXAG-UHFFFAOYSA-N
XLogP14.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.99
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 164759152?
The IUPAC name of CID 164759152 (CID 164759152) is not available.
What is the SMILES notation for CID 164759152?
The canonical SMILES for CID 164759152 is O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)cc2OC42CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.
What is the InChIKey of CID 164759152?
The InChIKey is VUHHRRWOAOUXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34F4O6S2/c55-41-15-25-11-31-32(12-26(25)16-42(41)56)48(60)37(47(31)59)19-29-21-45-51(65-29)35-24-40-36(23-39(35)53(63-45)7-3-1-4-8-53)52-46(64-54(40)9-5-2-6-10-54)22-30(66-52)20-38-49(61)33-13-27-17-43(57)44(58)18-28(27)14-34(33)50(38)62/h11-24H,1-10H2.
What are the key properties of CID 164759152?
CID 164759152 has a molecular weight of 918.99 g/mol, XLogP of 14.04, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759152 is sourced from PubChem (CID 164759152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).