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

C54H38F6N2O2S2 — CID 163734365

IUPAC3-[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
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(s3)-c3sc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)cc3C4=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C54H38F6N2O2S2/c1-31-5-17-37(18-6-31)61(38-19-7-32(2)8-20-38)41-25-13-35(14-26-41)45-29-43-47(48(51(63)53(55,56)57)52(64)54(58,59)60)44-30-46(66-50(44)49(43)65-45)36-15-27-42(28-16-36)62(39-21-9-33(3)10-22-39)40-23-11-34(4)12-24-40/h5-30H,1-4H3
InChIKeyLCHYCTGZZMIBJC-UHFFFAOYSA-N
MW925.03 g/mol
LogP16.36
Rot. Bonds10

About 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

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 (PubChem CID 163734365) has the molecular formula C54H38F6N2O2S2 and a molecular weight of 925.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID163734365
Molecular FormulaC54H38F6N2O2S2
Molecular Weight925.03 g/mol
Exact Mass924.23
IUPAC Name3-[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
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(s3)-c3sc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)cc3C4=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C54H38F6N2O2S2/c1-31-5-17-37(18-6-31)61(38-19-7-32(2)8-20-38)41-25-13-35(14-26-41)45-29-43-47(48(51(63)53(55,56)57)52(64)54(58,59)60)44-30-46(66-50(44)49(43)65-45)36-15-27-42(28-16-36)62(39-21-9-33(3)10-22-39)40-23-11-34(4)12-24-40/h5-30H,1-4H3
InChIKeyLCHYCTGZZMIBJC-UHFFFAOYSA-N
XLogP16.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.03
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 71231027
10-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
CID 89392522
4-methyl-N-[4-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 18513254
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159454269
(Z)-3-[7,7-dimethyl-10-[4-(N-(4-methylphenyl)anilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid
CID 159600266
4-methyl-N-[4-[4-(4-methyl-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]aniline;4-phenyl-N-[4-[4-(4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]aniline;N-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]aniline
CID 161438714
4-methyl-N-[4-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-N-[4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 88567826
ethane;methanol;4-methyl-N,N-bis(4-methylphenyl)aniline
CID 143762169
(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
1-[4-(N-[4-[4-(N-(4-acetylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]ethanone
CID 158455123

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(s3)-c3sc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)cc3C4=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is LCHYCTGZZMIBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38F6N2O2S2/c1-31-5-17-37(18-6-31)61(38-19-7-32(2)8-20-38)41-25-13-35(14-26-41)45-29-43-47(48(51(63)53(55,56)57)52(64)54(58,59)60)44-30-46(66-50(44)49(43)65-45)36-15-27-42(28-16-36)62(39-21-9-33(3)10-22-39)40-23-11-34(4)12-24-40/h5-30H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 925.03 g/mol, XLogP of 16.36, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163734365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).