methyl 2-[4,10-bis[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-3,3,3-trifluoropropanoate

C49H33F3N2O2S2 — CID 163660304

IUPACmethyl 2-[4,10-bis[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(=C1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2-c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21)C(F)(F)F
InChIInChI=1S/C49H33F3N2O2S2/c1-56-48(55)45(49(50,51)52)44-40-30-42(32-22-26-38(27-23-32)53(34-14-6-2-7-15-34)35-16-8-3-9-17-35)57-46(40)47-41(44)31-43(58-47)33-24-28-39(29-25-33)54(36-18-10-4-11-19-36)37-20-12-5-13-21-37/h2-31H,1H3
InChIKeyITUXFBJSOWAIOV-UHFFFAOYSA-N
MW802.94 g/mol
LogP14.60
Rot. Bonds9

About methyl 2-[4,10-bis[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-3,3,3-trifluoropropanoate

methyl 2-[4,10-bis[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-3,3,3-trifluoropropanoate (PubChem CID 163660304) has the molecular formula C49H33F3N2O2S2 and a molecular weight of 802.94 g/mol. Its IUPAC name is methyl 2-[4,10-bis[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-[4,10-bis[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-3,3,3-trifluoropropanoate
PubChem CID163660304
Molecular FormulaC49H33F3N2O2S2
Molecular Weight802.94 g/mol
Exact Mass802.19
IUPAC Namemethyl 2-[4,10-bis[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(=C1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2-c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21)C(F)(F)F
InChIInChI=1S/C49H33F3N2O2S2/c1-56-48(55)45(49(50,51)52)44-40-30-42(32-22-26-38(27-23-32)53(34-14-6-2-7-15-34)35-16-8-3-9-17-35)57-46(40)47-41(44)31-43(58-47)33-24-28-39(29-25-33)54(36-18-10-4-11-19-36)37-20-12-5-13-21-37/h2-31H,1H3
InChIKeyITUXFBJSOWAIOV-UHFFFAOYSA-N
XLogP14.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.94
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[4,10-bis[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-3,3,3-trifluoropropanoate with MolForge

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Related Compounds

3-[4,10-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 163734365
4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline
CID 59155891
N,N-diphenylaniline;2,2,2-trifluoroacetic acid
CID 162535406
(Z)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid
CID 122232142
(E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid
CID 102140999
2,2,2-trifluoro-1-[4-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]ethanone
CID 90161708
4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline
CID 132501286
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 164820260
4-[10-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7,7-diphenyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 122388645
4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline
CID 130387303
4-(1-benzothiophen-2-yl)-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline
CID 58636103
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-[4-[4-(5-phenylthiophen-2-yl)-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino]phenyl]phenyl]benzene-1,4-diamine
CID 159275595

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,10-bis[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-[4,10-bis[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-3,3,3-trifluoropropanoate (CID 163660304) is methyl 2-[4,10-bis[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-[4,10-bis[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-[4,10-bis[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-3,3,3-trifluoropropanoate is COC(=O)C(=C1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2-c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21)C(F)(F)F.
What is the InChIKey of methyl 2-[4,10-bis[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-3,3,3-trifluoropropanoate?
The InChIKey is ITUXFBJSOWAIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33F3N2O2S2/c1-56-48(55)45(49(50,51)52)44-40-30-42(32-22-26-38(27-23-32)53(34-14-6-2-7-15-34)35-16-8-3-9-17-35)57-46(40)47-41(44)31-43(58-47)33-24-28-39(29-25-33)54(36-18-10-4-11-19-36)37-20-12-5-13-21-37/h2-31H,1H3.
What are the key properties of methyl 2-[4,10-bis[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-3,3,3-trifluoropropanoate?
methyl 2-[4,10-bis[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-3,3,3-trifluoropropanoate has a molecular weight of 802.94 g/mol, XLogP of 14.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,10-bis[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 163660304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).