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

C46H30N2O2S2 — CID 139539906

IUPAC9-[6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,9a-dihydroxanthene-9,9'-7,8-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine
SMILESC1=CCC2C(=C1)Oc1cc(-c3cccc4sc5cc[nH]c5c34)ccc1C21C2=C(C=CCC2)Oc2cc(-c3cccc4sc5ccncc5c34)ccc21
InChIInChI=1S/C46H30N2O2S2/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/h2-8,11-25,32,48H,1,9-10H2
InChIKeyHDTZCRWXXMVXHP-UHFFFAOYSA-N
MW706.89 g/mol
LogP12.61
Rot. Bonds2

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

9-[6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,9a-dihydroxanthene-9,9'-7,8-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine (PubChem CID 139539906) has the molecular formula C46H30N2O2S2 and a molecular weight of 706.89 g/mol. Its IUPAC name is 9-[6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,9a-dihydroxanthene-9,9'-7,8-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine.

Molecular Properties

Compound Name9-[6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,9a-dihydroxanthene-9,9'-7,8-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine
PubChem CID139539906
Molecular FormulaC46H30N2O2S2
Molecular Weight706.89 g/mol
Exact Mass706.17
IUPAC Name9-[6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,9a-dihydroxanthene-9,9'-7,8-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine
SMILESC1=CCC2C(=C1)Oc1cc(-c3cccc4sc5cc[nH]c5c34)ccc1C21C2=C(C=CCC2)Oc2cc(-c3cccc4sc5ccncc5c34)ccc21
InChIInChI=1S/C46H30N2O2S2/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/h2-8,11-25,32,48H,1,9-10H2
InChIKeyHDTZCRWXXMVXHP-UHFFFAOYSA-N
XLogP12.61
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 512.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 9-[6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,9a-dihydroxanthene-9,9'-7,8-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine?
The IUPAC name of 9-[6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,9a-dihydroxanthene-9,9'-7,8-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine (CID 139539906) is 9-[6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,9a-dihydroxanthene-9,9'-7,8-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine.
What is the SMILES notation for 9-[6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,9a-dihydroxanthene-9,9'-7,8-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine?
The canonical SMILES for 9-[6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,9a-dihydroxanthene-9,9'-7,8-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine is C1=CCC2C(=C1)Oc1cc(-c3cccc4sc5cc[nH]c5c34)ccc1C21C2=C(C=CCC2)Oc2cc(-c3cccc4sc5ccncc5c34)ccc21.
What is the InChIKey of 9-[6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,9a-dihydroxanthene-9,9'-7,8-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine?
The InChIKey is HDTZCRWXXMVXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2O2S2/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/h2-8,11-25,32,48H,1,9-10H2.
What are the key properties of 9-[6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,9a-dihydroxanthene-9,9'-7,8-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine?
9-[6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,9a-dihydroxanthene-9,9'-7,8-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine has a molecular weight of 706.89 g/mol, XLogP of 12.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,9a-dihydroxanthene-9,9'-7,8-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine is sourced from PubChem (CID 139539906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).