CID 164759771

C44H28F4O4S3 — CID 164759771

IUPAC—
SMILESO=C1C(=CC2=Cc3sc4c(sc5c6c(sc54)C=C(C=C4C(=O)c5cc(F)c(F)cc5C4=O)C64CCCCC4)c3C23CCCCC3)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C44H28F4O4S3/c45-27-15-21-22(16-28(27)46)36(50)25(35(21)49)11-19-13-31-33(43(19)7-3-1-4-8-43)39-41(53-31)42-40(55-39)34-32(54-42)14-20(44(34)9-5-2-6-10-44)12-26-37(51)23-17-29(47)30(48)18-24(23)38(26)52/h11-18H,1-10H2
InChIKeyYTPXMCQXGFDMDC-UHFFFAOYSA-N
MW792.90 g/mol
LogP11.94
Rot. Bonds2

About CID 164759771

CID 164759771 (PubChem CID 164759771) has the molecular formula C44H28F4O4S3 and a molecular weight of 792.90 g/mol.

Molecular Properties

Compound NameCID 164759771
PubChem CID164759771
Molecular FormulaC44H28F4O4S3
Molecular Weight792.90 g/mol
Exact Mass792.11
IUPAC Name—
SMILESO=C1C(=CC2=Cc3sc4c(sc5c6c(sc54)C=C(C=C4C(=O)c5cc(F)c(F)cc5C4=O)C64CCCCC4)c3C23CCCCC3)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C44H28F4O4S3/c45-27-15-21-22(16-28(27)46)36(50)25(35(21)49)11-19-13-31-33(43(19)7-3-1-4-8-43)39-41(53-31)42-40(55-39)34-32(54-42)14-20(44(34)9-5-2-6-10-44)12-26-37(51)23-17-29(47)30(48)18-24(23)38(26)52/h11-18H,1-10H2
InChIKeyYTPXMCQXGFDMDC-UHFFFAOYSA-N
XLogP11.94
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.90
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 164759771?
The IUPAC name of CID 164759771 (CID 164759771) is not available.
What is the SMILES notation for CID 164759771?
The canonical SMILES for CID 164759771 is O=C1C(=CC2=Cc3sc4c(sc5c6c(sc54)C=C(C=C4C(=O)c5cc(F)c(F)cc5C4=O)C64CCCCC4)c3C23CCCCC3)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of CID 164759771?
The InChIKey is YTPXMCQXGFDMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28F4O4S3/c45-27-15-21-22(16-28(27)46)36(50)25(35(21)49)11-19-13-31-33(43(19)7-3-1-4-8-43)39-41(53-31)42-40(55-39)34-32(54-42)14-20(44(34)9-5-2-6-10-44)12-26-37(51)23-17-29(47)30(48)18-24(23)38(26)52/h11-18H,1-10H2.
What are the key properties of CID 164759771?
CID 164759771 has a molecular weight of 792.90 g/mol, XLogP of 11.94, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759771 is sourced from PubChem (CID 164759771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).