10-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;10-(furan-3-yl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;5-(4-methoxyphenyl)-10-(6-methyl-3-pyridinyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;4-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2-methylphenol

C85H69N9O6S4 — CID 158367805

IUPAC10-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;10-(furan-3-yl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;5-(4-methoxyphenyl)-10-(6-methyl-3-pyridinyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;4-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2-methylphenol
SMILESCOc1ccc(-c2n[nH]c3c2Cc2sc(-c4ccc(C)c(C)c4)cc2-3)cc1.COc1ccc(-c2n[nH]c3c2Cc2sc(-c4ccc(C)nc4)cc2-3)cc1.COc1ccc(-c2n[nH]c3c2Cc2sc(-c4ccc(O)c(C)c4)cc2-3)cc1.COc1ccc(-c2n[nH]c3c2Cc2sc(-c4ccoc4)cc2-3)cc1
InChIInChI=1S/C23H20N2OS.C22H18N2O2S.C21H17N3OS.C19H14N2O2S/c1-13-4-5-16(10-14(13)2)20-11-18-21(27-20)12-19-22(24-25-23(18)19)15-6-8-17(26-3)9-7-15;1-12-9-14(5-8-18(12)25)19-10-16-20(27-19)11-17-21(23-24-22(16)17)13-3-6-15(26-2)7-4-13;1-12-3-4-14(11-22-12)18-9-16-19(26-18)10-17-20(23-24-21(16)17)13-5-7-15(25-2)8-6-13;1-22-13-4-2-11(3-5-13)18-15-9-17-14(19(15)21-20-18)8-16(24-17)12-6-7-23-10-12/h4-11H,12H2,1-3H3,(H,24,25);3-10,25H,11H2,1-2H3,(H,23,24);3-9,11H,10H2,1-2H3,(H,23,24);2-8,10H,9H2,1H3,(H,20,21)
InChIKeyGUFZJZNRGHQKPZ-UHFFFAOYSA-N
MW1440.81 g/mol
LogP21.47
Rot. Bonds12

About 10-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;10-(furan-3-yl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;5-(4-methoxyphenyl)-10-(6-methyl-3-pyridinyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;4-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2-methylphenol

10-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;10-(furan-3-yl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;5-(4-methoxyphenyl)-10-(6-methyl-3-pyridinyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;4-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2-methylphenol (PubChem CID 158367805) has the molecular formula C85H69N9O6S4 and a molecular weight of 1440.81 g/mol. Its IUPAC name is 10-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;10-(furan-3-yl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;5-(4-methoxyphenyl)-10-(6-methyl-3-pyridinyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;4-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2-methylphenol.

Molecular Properties

Compound Name10-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;10-(furan-3-yl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;5-(4-methoxyphenyl)-10-(6-methyl-3-pyridinyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;4-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2-methylphenol
PubChem CID158367805
Molecular FormulaC85H69N9O6S4
Molecular Weight1440.81 g/mol
Exact Mass1439.43
IUPAC Name10-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;10-(furan-3-yl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;5-(4-methoxyphenyl)-10-(6-methyl-3-pyridinyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;4-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2-methylphenol
SMILESCOc1ccc(-c2n[nH]c3c2Cc2sc(-c4ccc(C)c(C)c4)cc2-3)cc1.COc1ccc(-c2n[nH]c3c2Cc2sc(-c4ccc(C)nc4)cc2-3)cc1.COc1ccc(-c2n[nH]c3c2Cc2sc(-c4ccc(O)c(C)c4)cc2-3)cc1.COc1ccc(-c2n[nH]c3c2Cc2sc(-c4ccoc4)cc2-3)cc1
InChIInChI=1S/C23H20N2OS.C22H18N2O2S.C21H17N3OS.C19H14N2O2S/c1-13-4-5-16(10-14(13)2)20-11-18-21(27-20)12-19-22(24-25-23(18)19)15-6-8-17(26-3)9-7-15;1-12-9-14(5-8-18(12)25)19-10-16-20(27-19)11-17-21(23-24-22(16)17)13-3-6-15(26-2)7-4-13;1-12-3-4-14(11-22-12)18-9-16-19(26-18)10-17-20(23-24-21(16)17)13-5-7-15(25-2)8-6-13;1-22-13-4-2-11(3-5-13)18-15-9-17-14(19(15)21-20-18)8-16(24-17)12-6-7-23-10-12/h4-11H,12H2,1-3H3,(H,24,25);3-10,25H,11H2,1-2H3,(H,23,24);3-9,11H,10H2,1-2H3,(H,23,24);2-8,10H,9H2,1H3,(H,20,21)
InChIKeyGUFZJZNRGHQKPZ-UHFFFAOYSA-N
XLogP21.47
TPSA197.90 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001440.81
LogP ≤ 521.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 10-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;10-(furan-3-yl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;5-(4-methoxyphenyl)-10-(6-methyl-3-pyridinyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;4-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2-methylphenol with MolForge

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Related Compounds

1-[3-(3-hydroxyphenyl)-1H-pyrazol-5-yl]-2-(4-methylphenyl)ethanone;1-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]-2-(4-methylphenyl)ethanone;1-[3-(3-hydroxyphenyl)-1H-pyrazol-5-yl]-2-naphthalen-2-ylethanone;1-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]-2-naphthalen-2-ylethanone;2-(4-methylphenyl)-1-(5-naphthalen-2-ylthiophen-2-yl)ethanone;2-(4-methylphenyl)-1-[5-(3-propan-2-ylphenyl)thiophen-2-yl]ethanone;1-(5-naphthalen-2-ylthiophen-2-yl)-2-phenylethanone;2-phenyl-1-[5-(4-propan-2-yloxyphenyl)thiophen-2-yl]ethanone;2-phenyl-1-[5-(3-propan-2-ylphenyl)thiophen-2-yl]ethanone;1-[5-(4-propan-2-yloxyphenyl)thiophen-2-yl]-2-pyridin-3-ylethanone;1-[5-(3-propan-2-ylphenyl)thiophen-2-yl]-2-pyridin-3-ylethanone
CID 160094873
1-tert-butyl-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;2-propan-2-ylphenol;1-(4-propan-2-ylphenyl)propan-2-one;1-propan-2-ylpiperidine;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;1-propan-2-ylpyrrolidine;3-propan-2-ylthiophene
CID 167563242

Frequently Asked Questions

What is the IUPAC name of 10-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;10-(furan-3-yl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;5-(4-methoxyphenyl)-10-(6-methyl-3-pyridinyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;4-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2-methylphenol?
The IUPAC name of 10-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;10-(furan-3-yl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;5-(4-methoxyphenyl)-10-(6-methyl-3-pyridinyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;4-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2-methylphenol (CID 158367805) is 10-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;10-(furan-3-yl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;5-(4-methoxyphenyl)-10-(6-methyl-3-pyridinyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;4-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2-methylphenol.
What is the SMILES notation for 10-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;10-(furan-3-yl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;5-(4-methoxyphenyl)-10-(6-methyl-3-pyridinyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;4-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2-methylphenol?
The canonical SMILES for 10-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;10-(furan-3-yl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;5-(4-methoxyphenyl)-10-(6-methyl-3-pyridinyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;4-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2-methylphenol is COc1ccc(-c2n[nH]c3c2Cc2sc(-c4ccc(C)c(C)c4)cc2-3)cc1.COc1ccc(-c2n[nH]c3c2Cc2sc(-c4ccc(C)nc4)cc2-3)cc1.COc1ccc(-c2n[nH]c3c2Cc2sc(-c4ccc(O)c(C)c4)cc2-3)cc1.COc1ccc(-c2n[nH]c3c2Cc2sc(-c4ccoc4)cc2-3)cc1.
What is the InChIKey of 10-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;10-(furan-3-yl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;5-(4-methoxyphenyl)-10-(6-methyl-3-pyridinyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;4-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2-methylphenol?
The InChIKey is GUFZJZNRGHQKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS.C22H18N2O2S.C21H17N3OS.C19H14N2O2S/c1-13-4-5-16(10-14(13)2)20-11-18-21(27-20)12-19-22(24-25-23(18)19)15-6-8-17(26-3)9-7-15;1-12-9-14(5-8-18(12)25)19-10-16-20(27-19)11-17-21(23-24-22(16)17)13-3-6-15(26-2)7-4-13;1-12-3-4-14(11-22-12)18-9-16-19(26-18)10-17-20(23-24-21(16)17)13-5-7-15(25-2)8-6-13;1-22-13-4-2-11(3-5-13)18-15-9-17-14(19(15)21-20-18)8-16(24-17)12-6-7-23-10-12/h4-11H,12H2,1-3H3,(H,24,25);3-10,25H,11H2,1-2H3,(H,23,24);3-9,11H,10H2,1-2H3,(H,23,24);2-8,10H,9H2,1H3,(H,20,21).
What are the key properties of 10-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;10-(furan-3-yl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;5-(4-methoxyphenyl)-10-(6-methyl-3-pyridinyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;4-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2-methylphenol?
10-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;10-(furan-3-yl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;5-(4-methoxyphenyl)-10-(6-methyl-3-pyridinyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;4-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2-methylphenol has a molecular weight of 1440.81 g/mol, XLogP of 21.47, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;10-(furan-3-yl)-5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;5-(4-methoxyphenyl)-10-(6-methyl-3-pyridinyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;4-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2-methylphenol is sourced from PubChem (CID 158367805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).