9-[3-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-1,2,3,4,6,7-hexahydro-[1]benzothiolo[3,2-c]pyridine

C46H36N2O2S2 — CID 135159480

IUPAC9-[3-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-1,2,3,4,6,7-hexahydro-[1]benzothiolo[3,2-c]pyridine
SMILESC1=CC2Oc3cc(C4=CCCc5sc6c(c54)CNCC6)ccc3C3(c4ccccc4OC4C=C(c5cccc6sc7cc[nH]c7c56)C=CC43)C2C=C1
InChIInChI=1S/C46H36N2O2S2/c1-3-11-35-31(9-1)46(33-17-15-26(23-37(33)49-35)28-7-5-13-40-43(28)30-25-47-21-19-39(30)51-40)32-10-2-4-12-36(32)50-38-24-27(16-18-34(38)46)29-8-6-14-41-44(29)45-42(52-41)20-22-48-45/h1-4,6-12,14-18,20,22-24,31,34-35,38,47-48H,5,13,19,21,25H2
InChIKeyVZOLDYTZEJTHMQ-UHFFFAOYSA-N
MW712.94 g/mol
LogP10.29
Rot. Bonds2

About 9-[3-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-1,2,3,4,6,7-hexahydro-[1]benzothiolo[3,2-c]pyridine

9-[3-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-1,2,3,4,6,7-hexahydro-[1]benzothiolo[3,2-c]pyridine (PubChem CID 135159480) has the molecular formula C46H36N2O2S2 and a molecular weight of 712.94 g/mol. Its IUPAC name is 9-[3-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-1,2,3,4,6,7-hexahydro-[1]benzothiolo[3,2-c]pyridine.

Molecular Properties

Compound Name9-[3-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-1,2,3,4,6,7-hexahydro-[1]benzothiolo[3,2-c]pyridine
PubChem CID135159480
Molecular FormulaC46H36N2O2S2
Molecular Weight712.94 g/mol
Exact Mass712.22
IUPAC Name9-[3-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-1,2,3,4,6,7-hexahydro-[1]benzothiolo[3,2-c]pyridine
SMILESC1=CC2Oc3cc(C4=CCCc5sc6c(c54)CNCC6)ccc3C3(c4ccccc4OC4C=C(c5cccc6sc7cc[nH]c7c56)C=CC43)C2C=C1
InChIInChI=1S/C46H36N2O2S2/c1-3-11-35-31(9-1)46(33-17-15-26(23-37(33)49-35)28-7-5-13-40-43(28)30-25-47-21-19-39(30)51-40)32-10-2-4-12-36(32)50-38-24-27(16-18-34(38)46)29-8-6-14-41-44(29)45-42(52-41)20-22-48-45/h1-4,6-12,14-18,20,22-24,31,34-35,38,47-48H,5,13,19,21,25H2
InChIKeyVZOLDYTZEJTHMQ-UHFFFAOYSA-N
XLogP10.29
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.94
LogP ≤ 510.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-[3-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-1,2,3,4,6,7-hexahydro-[1]benzothiolo[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-1,2,3,4,6,7-hexahydro-[1]benzothiolo[3,2-c]pyridine?
The IUPAC name of 9-[3-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-1,2,3,4,6,7-hexahydro-[1]benzothiolo[3,2-c]pyridine (CID 135159480) is 9-[3-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-1,2,3,4,6,7-hexahydro-[1]benzothiolo[3,2-c]pyridine.
What is the SMILES notation for 9-[3-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-1,2,3,4,6,7-hexahydro-[1]benzothiolo[3,2-c]pyridine?
The canonical SMILES for 9-[3-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-1,2,3,4,6,7-hexahydro-[1]benzothiolo[3,2-c]pyridine is C1=CC2Oc3cc(C4=CCCc5sc6c(c54)CNCC6)ccc3C3(c4ccccc4OC4C=C(c5cccc6sc7cc[nH]c7c56)C=CC43)C2C=C1.
What is the InChIKey of 9-[3-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-1,2,3,4,6,7-hexahydro-[1]benzothiolo[3,2-c]pyridine?
The InChIKey is VZOLDYTZEJTHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2O2S2/c1-3-11-35-31(9-1)46(33-17-15-26(23-37(33)49-35)28-7-5-13-40-43(28)30-25-47-21-19-39(30)51-40)32-10-2-4-12-36(32)50-38-24-27(16-18-34(38)46)29-8-6-14-41-44(29)45-42(52-41)20-22-48-45/h1-4,6-12,14-18,20,22-24,31,34-35,38,47-48H,5,13,19,21,25H2.
What are the key properties of 9-[3-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-1,2,3,4,6,7-hexahydro-[1]benzothiolo[3,2-c]pyridine?
9-[3-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-1,2,3,4,6,7-hexahydro-[1]benzothiolo[3,2-c]pyridine has a molecular weight of 712.94 g/mol, XLogP of 10.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-1,2,3,4,6,7-hexahydro-[1]benzothiolo[3,2-c]pyridine is sourced from PubChem (CID 135159480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).