CID 164758973

C48H32F6O6S2 — CID 164758973

IUPAC—
SMILESO=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/c1cc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)cc1OC31CCCCC1
InChIInChI=1S/C48H32F6O6S2/c49-47(50,51)23-7-9-27-29(15-23)39(55)41(57)31(27)17-25-19-37-43(61-25)33-22-36-34(21-35(33)45(59-37)11-3-1-4-12-45)44-38(60-46(36)13-5-2-6-14-46)20-26(62-44)18-32-28-10-8-24(48(52,53)54)16-30(28)40(56)42(32)58/h7-10,15-22H,1-6,11-14H2/b31-17-,32-18-
InChIKeyCYVPFBIBLMZLOK-KUUUIRGPSA-N
MW882.90 g/mol
LogP12.90
Rot. Bonds2

About CID 164758973

CID 164758973 (PubChem CID 164758973) has the molecular formula C48H32F6O6S2 and a molecular weight of 882.90 g/mol.

Molecular Properties

Compound NameCID 164758973
PubChem CID164758973
Molecular FormulaC48H32F6O6S2
Molecular Weight882.90 g/mol
Exact Mass882.15
IUPAC Name—
SMILESO=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/c1cc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)cc1OC31CCCCC1
InChIInChI=1S/C48H32F6O6S2/c49-47(50,51)23-7-9-27-29(15-23)39(55)41(57)31(27)17-25-19-37-43(61-25)33-22-36-34(21-35(33)45(59-37)11-3-1-4-12-45)44-38(60-46(36)13-5-2-6-14-46)20-26(62-44)18-32-28-10-8-24(48(52,53)54)16-30(28)40(56)42(32)58/h7-10,15-22H,1-6,11-14H2/b31-17-,32-18-
InChIKeyCYVPFBIBLMZLOK-KUUUIRGPSA-N
XLogP12.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.90
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate
CID 102089152
5-(3,4-Dimethylcyclopenta-2,4-dien-1-ylidene)-2-(trifluoromethyl)cyclohexa-1,3-diene;1-(3,4-dimethylcyclopenta-2,4-dien-1-yl)-3-methylbenzene;2-(3,5-dimethylcyclopenta-1,3-dien-1-yl)-5-methylfuran-1-ium-5-ide;1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-3-methyl-5-(trifluoromethyl)benzene;1-methyl-3-(3-methylcyclopenta-2,4-dien-1-yl)benzene;1-methyl-4-(3-methylcyclopenta-2,4-dien-1-yl)benzene;2-methyl-5-(3-methylcyclopenta-2,4-dien-1-yl)furan-1-ium-2-ide;2-methyl-5-(3-methylcyclopenta-2,4-dien-1-yl)thiophen-1-ium-2-ide
CID 159237659
2-[(4-acetylphenyl)methyl]-4-(3-methoxyphenyl)-2,3-dihydroinden-1-one;2-[(4-acetylphenyl)methyl]-4-(3-methylphenyl)-2,3-dihydroinden-1-one;2-[(4-acetylphenyl)methyl]-4-phenyl-2,3-dihydroinden-1-one;2-[(5-acetylthiophen-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-naphthalen-1-one;2-[[5-(1-hydroxyethenyl)thiophen-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
CID 159624268
1-(3,4-Dimethylcyclopentyl)-3-methylbenzene;2-(2,4-dimethylcyclopentyl)-5-methylfuran;1-(3,4-dimethylcyclopentyl)-3-methyl-5-(trifluoromethyl)benzene;1-(3,4-dimethylcyclopentyl)-4-(trifluoromethyl)benzene;1-methyl-3-(3-methylcyclopentyl)benzene;1-methyl-4-(3-methylcyclopentyl)benzene;2-methyl-5-(3-methylcyclopentyl)furan;2-methyl-5-(3-methylcyclopentyl)thiophene
CID 160092870
benzo[b][1]benzoxepine;2-tert-butyl-9,10-bis(trifluoromethyl)anthracene;dibenzofuran;dibenzothiophene;hexakis(2,2-dimethylpropane);9H-fluorene;1-naphthalen-1-ylnaphthalene;1-phenylnaphthalene
CID 160933475
(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione
CID 164758894
CID 164758905
CID 164758905
CID 164758924
CID 164758924
CID 164758928
CID 164758928
CID 164758965
CID 164758965
CID 164759015
CID 164759015
2-[[4-[(6,7-Difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
CID 164759017

Frequently Asked Questions

What is the IUPAC name of CID 164758973?
The IUPAC name of CID 164758973 (CID 164758973) is not available.
What is the SMILES notation for CID 164758973?
The canonical SMILES for CID 164758973 is O=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/c1cc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)cc1OC31CCCCC1.
What is the InChIKey of CID 164758973?
The InChIKey is CYVPFBIBLMZLOK-KUUUIRGPSA-N. The full InChI is InChI=1S/C48H32F6O6S2/c49-47(50,51)23-7-9-27-29(15-23)39(55)41(57)31(27)17-25-19-37-43(61-25)33-22-36-34(21-35(33)45(59-37)11-3-1-4-12-45)44-38(60-46(36)13-5-2-6-14-46)20-26(62-44)18-32-28-10-8-24(48(52,53)54)16-30(28)40(56)42(32)58/h7-10,15-22H,1-6,11-14H2/b31-17-,32-18-.
What are the key properties of CID 164758973?
CID 164758973 has a molecular weight of 882.90 g/mol, XLogP of 12.90, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164758973 is sourced from PubChem (CID 164758973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).