5-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)-[1]benzothiolo[2,3-c]pyridine

C42H25NO2S — CID 118698544

IUPAC5-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3cc(-c4cccc5sc6cnccc6c45)ccc32)cc1
InChIInChI=1S/C42H25NO2S/c1-2-9-26(10-3-1)27-17-19-33-37(23-27)44-35-14-6-4-12-31(35)42(33)32-13-5-7-15-36(32)45-38-24-28(18-20-34(38)42)29-11-8-16-39-41(29)30-21-22-43-25-40(30)46-39/h1-25H
InChIKeyBVGPGKPZSUPFNO-UHFFFAOYSA-N
MW607.73 g/mol
LogP11.38
Rot. Bonds2

About 5-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)-[1]benzothiolo[2,3-c]pyridine

5-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 118698544) has the molecular formula C42H25NO2S and a molecular weight of 607.73 g/mol. Its IUPAC name is 5-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID118698544
Molecular FormulaC42H25NO2S
Molecular Weight607.73 g/mol
Exact Mass607.16
IUPAC Name5-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3cc(-c4cccc5sc6cnccc6c45)ccc32)cc1
InChIInChI=1S/C42H25NO2S/c1-2-9-26(10-3-1)27-17-19-33-37(23-27)44-35-14-6-4-12-31(35)42(33)32-13-5-7-15-36(32)45-38-24-28(18-20-34(38)42)29-11-8-16-39-41(29)30-21-22-43-25-40(30)46-39/h1-25H
InChIKeyBVGPGKPZSUPFNO-UHFFFAOYSA-N
XLogP11.38
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 5-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)-[1]benzothiolo[2,3-c]pyridine (CID 118698544) is 5-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 5-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 5-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)-[1]benzothiolo[2,3-c]pyridine is c1ccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3cc(-c4cccc5sc6cnccc6c45)ccc32)cc1.
What is the InChIKey of 5-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is BVGPGKPZSUPFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NO2S/c1-2-9-26(10-3-1)27-17-19-33-37(23-27)44-35-14-6-4-12-31(35)42(33)32-13-5-7-15-36(32)45-38-24-28(18-20-34(38)42)29-11-8-16-39-41(29)30-21-22-43-25-40(30)46-39/h1-25H.
What are the key properties of 5-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)-[1]benzothiolo[2,3-c]pyridine?
5-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 607.73 g/mol, XLogP of 11.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 118698544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).