3-[6-[3-(benzenesulfinyl)phenyl]-9,9-dimethylxanthen-3-yl]pyridine

C32H25NO2S — CID 121296805

IUPAC3-[6-[3-(benzenesulfinyl)phenyl]-9,9-dimethylxanthen-3-yl]pyridine
SMILESCC1(C)c2ccc(-c3cccnc3)cc2Oc2cc(-c3cccc(S(=O)c4ccccc4)c3)ccc21
InChIInChI=1S/C32H25NO2S/c1-32(2)28-15-13-23(22-8-6-12-27(18-22)36(34)26-10-4-3-5-11-26)19-30(28)35-31-20-24(14-16-29(31)32)25-9-7-17-33-21-25/h3-21H,1-2H3
InChIKeyLFUXQNGOJLLKJX-UHFFFAOYSA-N
MW487.62 g/mol
LogP8.01
Rot. Bonds4

About 3-[6-[3-(benzenesulfinyl)phenyl]-9,9-dimethylxanthen-3-yl]pyridine

3-[6-[3-(benzenesulfinyl)phenyl]-9,9-dimethylxanthen-3-yl]pyridine (PubChem CID 121296805) has the molecular formula C32H25NO2S and a molecular weight of 487.62 g/mol. Its IUPAC name is 3-[6-[3-(benzenesulfinyl)phenyl]-9,9-dimethylxanthen-3-yl]pyridine.

Molecular Properties

Compound Name3-[6-[3-(benzenesulfinyl)phenyl]-9,9-dimethylxanthen-3-yl]pyridine
PubChem CID121296805
Molecular FormulaC32H25NO2S
Molecular Weight487.62 g/mol
Exact Mass487.16
IUPAC Name3-[6-[3-(benzenesulfinyl)phenyl]-9,9-dimethylxanthen-3-yl]pyridine
SMILESCC1(C)c2ccc(-c3cccnc3)cc2Oc2cc(-c3cccc(S(=O)c4ccccc4)c3)ccc21
InChIInChI=1S/C32H25NO2S/c1-32(2)28-15-13-23(22-8-6-12-27(18-22)36(34)26-10-4-3-5-11-26)19-30(28)35-31-20-24(14-16-29(31)32)25-9-7-17-33-21-25/h3-21H,1-2H3
InChIKeyLFUXQNGOJLLKJX-UHFFFAOYSA-N
XLogP8.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9,9-dimethyl-7-pyridin-3-ylfluoren-2-yl)-10-phenylphenoxaphosphinine 10-oxide
CID 130356002
3-[3-(5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]pyridine
CID 144879603
2-(3-pyridin-3-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine
CID 118698448
2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 166908479
3-[3-[3-phenyl-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 126704951
4-chloro-3-(9,9-dimethyl-6-pyridin-3-ylfluoren-3-yl)pyridine
CID 169262127
N-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-phenyl-4-pyridin-3-ylaniline
CID 121419360
2-[9,9-dimethyl-6-(6-pyridin-3-yl-3-pyridinyl)fluoren-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134380834
4-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-(3-phenylphenyl)-6-pyridin-3-ylpyrimidine
CID 146632880
3-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 155105175
3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene
CID 166679254
benzene;3-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 158338475

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(benzenesulfinyl)phenyl]-9,9-dimethylxanthen-3-yl]pyridine?
The IUPAC name of 3-[6-[3-(benzenesulfinyl)phenyl]-9,9-dimethylxanthen-3-yl]pyridine (CID 121296805) is 3-[6-[3-(benzenesulfinyl)phenyl]-9,9-dimethylxanthen-3-yl]pyridine.
What is the SMILES notation for 3-[6-[3-(benzenesulfinyl)phenyl]-9,9-dimethylxanthen-3-yl]pyridine?
The canonical SMILES for 3-[6-[3-(benzenesulfinyl)phenyl]-9,9-dimethylxanthen-3-yl]pyridine is CC1(C)c2ccc(-c3cccnc3)cc2Oc2cc(-c3cccc(S(=O)c4ccccc4)c3)ccc21.
What is the InChIKey of 3-[6-[3-(benzenesulfinyl)phenyl]-9,9-dimethylxanthen-3-yl]pyridine?
The InChIKey is LFUXQNGOJLLKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO2S/c1-32(2)28-15-13-23(22-8-6-12-27(18-22)36(34)26-10-4-3-5-11-26)19-30(28)35-31-20-24(14-16-29(31)32)25-9-7-17-33-21-25/h3-21H,1-2H3.
What are the key properties of 3-[6-[3-(benzenesulfinyl)phenyl]-9,9-dimethylxanthen-3-yl]pyridine?
3-[6-[3-(benzenesulfinyl)phenyl]-9,9-dimethylxanthen-3-yl]pyridine has a molecular weight of 487.62 g/mol, XLogP of 8.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(benzenesulfinyl)phenyl]-9,9-dimethylxanthen-3-yl]pyridine is sourced from PubChem (CID 121296805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).