2-(3-dibenzothiophen-1-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine

C42H25NO2S — CID 118698543

IUPAC2-(3-dibenzothiophen-1-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine
SMILESc1ccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3cc(-c4cccc5sc6ccccc6c45)ccc32)nc1
InChIInChI=1S/C42H25NO2S/c1-6-17-39-29(10-1)41-28(11-9-18-40(41)46-39)26-19-21-32-37(24-26)44-35-15-4-2-12-30(35)42(32)31-13-3-5-16-36(31)45-38-25-27(20-22-33(38)42)34-14-7-8-23-43-34/h1-25H
InChIKeyKMCIPJFBLREGML-UHFFFAOYSA-N
MW607.73 g/mol
LogP11.38
Rot. Bonds2

About 2-(3-dibenzothiophen-1-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine

2-(3-dibenzothiophen-1-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine (PubChem CID 118698543) has the molecular formula C42H25NO2S and a molecular weight of 607.73 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-1-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine.

Molecular Properties

Compound Name2-(3-dibenzothiophen-1-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine
PubChem CID118698543
Molecular FormulaC42H25NO2S
Molecular Weight607.73 g/mol
Exact Mass607.16
IUPAC Name2-(3-dibenzothiophen-1-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine
SMILESc1ccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3cc(-c4cccc5sc6ccccc6c45)ccc32)nc1
InChIInChI=1S/C42H25NO2S/c1-6-17-39-29(10-1)41-28(11-9-18-40(41)46-39)26-19-21-32-37(24-26)44-35-15-4-2-12-30(35)42(32)31-13-3-5-16-36(31)45-38-25-27(20-22-33(38)42)34-14-7-8-23-43-34/h1-25H
InChIKeyKMCIPJFBLREGML-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 2-(3-dibenzothiophen-1-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine?
The IUPAC name of 2-(3-dibenzothiophen-1-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine (CID 118698543) is 2-(3-dibenzothiophen-1-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine.
What is the SMILES notation for 2-(3-dibenzothiophen-1-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine?
The canonical SMILES for 2-(3-dibenzothiophen-1-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine is c1ccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3cc(-c4cccc5sc6ccccc6c45)ccc32)nc1.
What is the InChIKey of 2-(3-dibenzothiophen-1-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine?
The InChIKey is KMCIPJFBLREGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NO2S/c1-6-17-39-29(10-1)41-28(11-9-18-40(41)46-39)26-19-21-32-37(24-26)44-35-15-4-2-12-30(35)42(32)31-13-3-5-16-36(31)45-38-25-27(20-22-33(38)42)34-14-7-8-23-43-34/h1-25H.
What are the key properties of 2-(3-dibenzothiophen-1-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine?
2-(3-dibenzothiophen-1-yl-9,9'-spirobi[xanthene]-3'-yl)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 2-(3-dibenzothiophen-1-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine is sourced from PubChem (CID 118698543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).