CID 167050598

C48H34F4O3S — CID 167050598

IUPAC—
SMILESO=C1/C(=C/C2=Cc3cc4sc5cc6c(cc5c4cc3C23CCCCC3)C2(CCCCC2)C(C=C2C(=O)c3cc(F)c(F)cc3C2=O)=C6)Cc2cc(F)c(F)cc21
InChIInChI=1S/C48H34F4O3S/c49-38-15-24-11-27(44(53)30(24)21-39(38)50)14-28-12-25-16-42-31(19-36(25)47(28)7-3-1-4-8-47)32-20-37-26(17-43(32)56-42)13-29(48(37)9-5-2-6-10-48)18-35-45(54)33-22-40(51)41(52)23-34(33)46(35)55/h12-23H,1-11H2/b27-14+
InChIKeyYYQVEZNLXCCMHG-MZJWZYIUSA-N
MW766.86 g/mol
LogP12.18
Rot. Bonds2

About CID 167050598

CID 167050598 (PubChem CID 167050598) has the molecular formula C48H34F4O3S and a molecular weight of 766.86 g/mol.

Molecular Properties

Compound NameCID 167050598
PubChem CID167050598
Molecular FormulaC48H34F4O3S
Molecular Weight766.86 g/mol
Exact Mass766.22
IUPAC Name—
SMILESO=C1/C(=C/C2=Cc3cc4sc5cc6c(cc5c4cc3C23CCCCC3)C2(CCCCC2)C(C=C2C(=O)c3cc(F)c(F)cc3C2=O)=C6)Cc2cc(F)c(F)cc21
InChIInChI=1S/C48H34F4O3S/c49-38-15-24-11-27(44(53)30(24)21-39(38)50)14-28-12-25-16-42-31(19-36(25)47(28)7-3-1-4-8-47)32-20-37-26(17-43(32)56-42)13-29(48(37)9-5-2-6-10-48)18-35-45(54)33-22-40(51)41(52)23-34(33)46(35)55/h12-23H,1-11H2/b27-14+
InChIKeyYYQVEZNLXCCMHG-MZJWZYIUSA-N
XLogP12.18
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.86
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

CID 164759287
CID 164759287
CID 164759771
CID 164759771
(2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione
CID 165002673
CID 164965521
CID 164965521
CID 164759038
CID 164759038
CID 164759348
CID 164759348
CID 164759145
CID 164759145
CID 165031892
CID 165031892
CID 164758885
CID 164758885
CID 167050634
CID 167050634
2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 164987305
CID 164759043
CID 164759043

Frequently Asked Questions

What is the IUPAC name of CID 167050598?
The IUPAC name of CID 167050598 (CID 167050598) is not available.
What is the SMILES notation for CID 167050598?
The canonical SMILES for CID 167050598 is O=C1/C(=C/C2=Cc3cc4sc5cc6c(cc5c4cc3C23CCCCC3)C2(CCCCC2)C(C=C2C(=O)c3cc(F)c(F)cc3C2=O)=C6)Cc2cc(F)c(F)cc21.
What is the InChIKey of CID 167050598?
The InChIKey is YYQVEZNLXCCMHG-MZJWZYIUSA-N. The full InChI is InChI=1S/C48H34F4O3S/c49-38-15-24-11-27(44(53)30(24)21-39(38)50)14-28-12-25-16-42-31(19-36(25)47(28)7-3-1-4-8-47)32-20-37-26(17-43(32)56-42)13-29(48(37)9-5-2-6-10-48)18-35-45(54)33-22-40(51)41(52)23-34(33)46(35)55/h12-23H,1-11H2/b27-14+.
What are the key properties of CID 167050598?
CID 167050598 has a molecular weight of 766.86 g/mol, XLogP of 12.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167050598 is sourced from PubChem (CID 167050598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).