(Z)-2-[4-[6-([1]benzothiolo[3,2-c]pyridin-9-yl)spiro[1,2,3,4-tetrahydroxanthene-9,9'-8,8a-dihydroxanthene]-3'-yl]-3-methyl-1-benzothiophen-2-yl]ethenamine

C47H36N2O2S2 — CID 135159467

IUPAC(Z)-2-[4-[6-([1]benzothiolo[3,2-c]pyridin-9-yl)spiro[1,2,3,4-tetrahydroxanthene-9,9'-8,8a-dihydroxanthene]-3'-yl]-3-methyl-1-benzothiophen-2-yl]ethenamine
SMILESCc1c(/C=C\N)sc2cccc(-c3ccc4c(c3)OC3=CC=CCC3C43C4=C(CCCC4)Oc4cc(-c5cccc6sc7ccncc7c56)ccc43)c12
InChIInChI=1S/C47H36N2O2S2/c1-27-41(20-22-48)52-43-14-6-8-30(45(27)43)28-16-18-35-39(24-28)50-37-12-4-2-10-33(37)47(35)34-11-3-5-13-38(34)51-40-25-29(17-19-36(40)47)31-9-7-15-44-46(31)32-26-49-23-21-42(32)53-44/h2,4,6-9,12,14-26,33H,3,5,10-11,13,48H2,1H3/b22-20-
InChIKeyGMECJMHYURQVEI-XDOYNYLZSA-N
MW724.95 g/mol
LogP12.60
Rot. Bonds3

About (Z)-2-[4-[6-([1]benzothiolo[3,2-c]pyridin-9-yl)spiro[1,2,3,4-tetrahydroxanthene-9,9'-8,8a-dihydroxanthene]-3'-yl]-3-methyl-1-benzothiophen-2-yl]ethenamine

(Z)-2-[4-[6-([1]benzothiolo[3,2-c]pyridin-9-yl)spiro[1,2,3,4-tetrahydroxanthene-9,9'-8,8a-dihydroxanthene]-3'-yl]-3-methyl-1-benzothiophen-2-yl]ethenamine (PubChem CID 135159467) has the molecular formula C47H36N2O2S2 and a molecular weight of 724.95 g/mol. Its IUPAC name is (Z)-2-[4-[6-([1]benzothiolo[3,2-c]pyridin-9-yl)spiro[1,2,3,4-tetrahydroxanthene-9,9'-8,8a-dihydroxanthene]-3'-yl]-3-methyl-1-benzothiophen-2-yl]ethenamine.

Molecular Properties

Compound Name(Z)-2-[4-[6-([1]benzothiolo[3,2-c]pyridin-9-yl)spiro[1,2,3,4-tetrahydroxanthene-9,9'-8,8a-dihydroxanthene]-3'-yl]-3-methyl-1-benzothiophen-2-yl]ethenamine
PubChem CID135159467
Molecular FormulaC47H36N2O2S2
Molecular Weight724.95 g/mol
Exact Mass724.22
IUPAC Name(Z)-2-[4-[6-([1]benzothiolo[3,2-c]pyridin-9-yl)spiro[1,2,3,4-tetrahydroxanthene-9,9'-8,8a-dihydroxanthene]-3'-yl]-3-methyl-1-benzothiophen-2-yl]ethenamine
SMILESCc1c(/C=C\N)sc2cccc(-c3ccc4c(c3)OC3=CC=CCC3C43C4=C(CCCC4)Oc4cc(-c5cccc6sc7ccncc7c56)ccc43)c12
InChIInChI=1S/C47H36N2O2S2/c1-27-41(20-22-48)52-43-14-6-8-30(45(27)43)28-16-18-35-39(24-28)50-37-12-4-2-10-33(37)47(35)34-11-3-5-13-38(34)51-40-25-29(17-19-36(40)47)31-9-7-15-44-46(31)32-26-49-23-21-42(32)53-44/h2,4,6-9,12,14-26,33H,3,5,10-11,13,48H2,1H3/b22-20-
InChIKeyGMECJMHYURQVEI-XDOYNYLZSA-N
XLogP12.60
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (Z)-2-[4-[6-([1]benzothiolo[3,2-c]pyridin-9-yl)spiro[1,2,3,4-tetrahydroxanthene-9,9'-8,8a-dihydroxanthene]-3'-yl]-3-methyl-1-benzothiophen-2-yl]ethenamine with MolForge

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Related Compounds

4-(6-phenylspiro[1,9a-dihydrofluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl)dibenzothiophene
CID 88558300
3-[2-(2-dibenzothiophen-1-ylphenyl)phenyl]-9,9-dimethylxanthene
CID 177298182
N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine
CID 168737860
N-naphthalen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine
CID 166861610
4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443161
N-[4-[3-([1]benzothiolo[3,2-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121295306
1-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397546
2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline
CID 146210879
N-[4-([1]benzothiolo[3,2-c]pyridin-7-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 166860803
1-[3-(2-methylphenyl)phenyl]dibenzothiophene
CID 146397329
3-(2-methyl-3-phenylphenyl)dibenzothiophene
CID 146397483
[8-(9-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methanimine
CID 156643036

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[6-([1]benzothiolo[3,2-c]pyridin-9-yl)spiro[1,2,3,4-tetrahydroxanthene-9,9'-8,8a-dihydroxanthene]-3'-yl]-3-methyl-1-benzothiophen-2-yl]ethenamine?
The IUPAC name of (Z)-2-[4-[6-([1]benzothiolo[3,2-c]pyridin-9-yl)spiro[1,2,3,4-tetrahydroxanthene-9,9'-8,8a-dihydroxanthene]-3'-yl]-3-methyl-1-benzothiophen-2-yl]ethenamine (CID 135159467) is (Z)-2-[4-[6-([1]benzothiolo[3,2-c]pyridin-9-yl)spiro[1,2,3,4-tetrahydroxanthene-9,9'-8,8a-dihydroxanthene]-3'-yl]-3-methyl-1-benzothiophen-2-yl]ethenamine.
What is the SMILES notation for (Z)-2-[4-[6-([1]benzothiolo[3,2-c]pyridin-9-yl)spiro[1,2,3,4-tetrahydroxanthene-9,9'-8,8a-dihydroxanthene]-3'-yl]-3-methyl-1-benzothiophen-2-yl]ethenamine?
The canonical SMILES for (Z)-2-[4-[6-([1]benzothiolo[3,2-c]pyridin-9-yl)spiro[1,2,3,4-tetrahydroxanthene-9,9'-8,8a-dihydroxanthene]-3'-yl]-3-methyl-1-benzothiophen-2-yl]ethenamine is Cc1c(/C=C\N)sc2cccc(-c3ccc4c(c3)OC3=CC=CCC3C43C4=C(CCCC4)Oc4cc(-c5cccc6sc7ccncc7c56)ccc43)c12.
What is the InChIKey of (Z)-2-[4-[6-([1]benzothiolo[3,2-c]pyridin-9-yl)spiro[1,2,3,4-tetrahydroxanthene-9,9'-8,8a-dihydroxanthene]-3'-yl]-3-methyl-1-benzothiophen-2-yl]ethenamine?
The InChIKey is GMECJMHYURQVEI-XDOYNYLZSA-N. The full InChI is InChI=1S/C47H36N2O2S2/c1-27-41(20-22-48)52-43-14-6-8-30(45(27)43)28-16-18-35-39(24-28)50-37-12-4-2-10-33(37)47(35)34-11-3-5-13-38(34)51-40-25-29(17-19-36(40)47)31-9-7-15-44-46(31)32-26-49-23-21-42(32)53-44/h2,4,6-9,12,14-26,33H,3,5,10-11,13,48H2,1H3/b22-20-.
What are the key properties of (Z)-2-[4-[6-([1]benzothiolo[3,2-c]pyridin-9-yl)spiro[1,2,3,4-tetrahydroxanthene-9,9'-8,8a-dihydroxanthene]-3'-yl]-3-methyl-1-benzothiophen-2-yl]ethenamine?
(Z)-2-[4-[6-([1]benzothiolo[3,2-c]pyridin-9-yl)spiro[1,2,3,4-tetrahydroxanthene-9,9'-8,8a-dihydroxanthene]-3'-yl]-3-methyl-1-benzothiophen-2-yl]ethenamine has a molecular weight of 724.95 g/mol, XLogP of 12.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[6-([1]benzothiolo[3,2-c]pyridin-9-yl)spiro[1,2,3,4-tetrahydroxanthene-9,9'-8,8a-dihydroxanthene]-3'-yl]-3-methyl-1-benzothiophen-2-yl]ethenamine is sourced from PubChem (CID 135159467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).