8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole

C45H30N2O2S2 — CID 139539846

IUPAC8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole
SMILESC1=C(c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3cc(-c4cccc5sc6cc[nH]c6c45)ccc32)c2c(sc3c2NCC3)CC1
InChIInChI=1S/C45H30N2O2S2/c1-3-11-33-29(9-1)45(31-17-15-25(23-35(31)48-33)27-7-5-13-37-41(27)43-39(50-37)19-21-46-43)30-10-2-4-12-34(30)49-36-24-26(16-18-32(36)45)28-8-6-14-38-42(28)44-40(51-38)20-22-47-44/h1-5,7-13,15-19,21,23-24,46-47H,6,14,20,22H2
InChIKeySLNOVMSVGQAARN-UHFFFAOYSA-N
MW694.88 g/mol
LogP12.05
Rot. Bonds2

About 8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole

8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole (PubChem CID 139539846) has the molecular formula C45H30N2O2S2 and a molecular weight of 694.88 g/mol. Its IUPAC name is 8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole.

Molecular Properties

Compound Name8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole
PubChem CID139539846
Molecular FormulaC45H30N2O2S2
Molecular Weight694.88 g/mol
Exact Mass694.17
IUPAC Name8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole
SMILESC1=C(c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3cc(-c4cccc5sc6cc[nH]c6c45)ccc32)c2c(sc3c2NCC3)CC1
InChIInChI=1S/C45H30N2O2S2/c1-3-11-33-29(9-1)45(31-17-15-25(23-35(31)48-33)27-7-5-13-37-41(27)43-39(50-37)19-21-46-43)30-10-2-4-12-34(30)49-36-24-26(16-18-32(36)45)28-8-6-14-38-42(28)44-40(51-38)20-22-47-44/h1-5,7-13,15-19,21,23-24,46-47H,6,14,20,22H2
InChIKeySLNOVMSVGQAARN-UHFFFAOYSA-N
XLogP12.05
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 512.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole?
The IUPAC name of 8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole (CID 139539846) is 8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole.
What is the SMILES notation for 8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole?
The canonical SMILES for 8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole is C1=C(c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3cc(-c4cccc5sc6cc[nH]c6c45)ccc32)c2c(sc3c2NCC3)CC1.
What is the InChIKey of 8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole?
The InChIKey is SLNOVMSVGQAARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2O2S2/c1-3-11-33-29(9-1)45(31-17-15-25(23-35(31)48-33)27-7-5-13-37-41(27)43-39(50-37)19-21-46-43)30-10-2-4-12-34(30)49-36-24-26(16-18-32(36)45)28-8-6-14-38-42(28)44-40(51-38)20-22-47-44/h1-5,7-13,15-19,21,23-24,46-47H,6,14,20,22H2.
What are the key properties of 8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole?
8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole has a molecular weight of 694.88 g/mol, XLogP of 12.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2,3,5,6-tetrahydro-1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-[1]benzothiolo[3,2-b]pyrrole is sourced from PubChem (CID 139539846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).