3-methyl-4-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine

C44H31NOS — CID 118264520

IUPAC3-methyl-4-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine
SMILESCc1cnccc1-c1cccc2c1sc1ccc(C3(C)c4cc(-c5ccccc5)ccc4Oc4ccc(-c5ccccc5)cc43)cc12
InChIInChI=1S/C44H31NOS/c1-28-27-45-23-22-34(28)35-14-9-15-36-37-26-33(18-21-42(37)47-43(35)36)44(2)38-24-31(29-10-5-3-6-11-29)16-19-40(38)46-41-20-17-32(25-39(41)44)30-12-7-4-8-13-30/h3-27H,1-2H3
InChIKeyQHMHDYPYQATNLM-UHFFFAOYSA-N
MW621.81 g/mol
LogP12.22
Rot. Bonds4

About 3-methyl-4-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine

3-methyl-4-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine (PubChem CID 118264520) has the molecular formula C44H31NOS and a molecular weight of 621.81 g/mol. Its IUPAC name is 3-methyl-4-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine.

Molecular Properties

Compound Name3-methyl-4-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine
PubChem CID118264520
Molecular FormulaC44H31NOS
Molecular Weight621.81 g/mol
Exact Mass621.21
IUPAC Name3-methyl-4-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine
SMILESCc1cnccc1-c1cccc2c1sc1ccc(C3(C)c4cc(-c5ccccc5)ccc4Oc4ccc(-c5ccccc5)cc43)cc12
InChIInChI=1S/C44H31NOS/c1-28-27-45-23-22-34(28)35-14-9-15-36-37-26-33(18-21-42(37)47-43(35)36)44(2)38-24-31(29-10-5-3-6-11-29)16-19-40(38)46-41-20-17-32(25-39(41)44)30-12-7-4-8-13-30/h3-27H,1-2H3
InChIKeyQHMHDYPYQATNLM-UHFFFAOYSA-N
XLogP12.22
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.81
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methoxy-5-[5-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]pyridine
CID 44202207
7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180288
2-Methoxy-5-[5-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyridine
CID 44142401
4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]pyridine
CID 44202249
7-(1-benzothiophen-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180285
4-[6-(3-Fluoropropoxy)-1-benzothiophen-2-yl]-2-methoxypyridine
CID 46947545
3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]
CID 143670300
3,9,19-Trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722196
3,19-Dimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene
CID 164722474
4-Phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline
CID 138971683
1-[4-[3-(4-Tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 176623415
2-(6-Butoxynaphthalen-2-yl)thieno[2,3-c]pyridine
CID 10616662

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine?
The IUPAC name of 3-methyl-4-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine (CID 118264520) is 3-methyl-4-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine.
What is the SMILES notation for 3-methyl-4-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine?
The canonical SMILES for 3-methyl-4-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine is Cc1cnccc1-c1cccc2c1sc1ccc(C3(C)c4cc(-c5ccccc5)ccc4Oc4ccc(-c5ccccc5)cc43)cc12.
What is the InChIKey of 3-methyl-4-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine?
The InChIKey is QHMHDYPYQATNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31NOS/c1-28-27-45-23-22-34(28)35-14-9-15-36-37-26-33(18-21-42(37)47-43(35)36)44(2)38-24-31(29-10-5-3-6-11-29)16-19-40(38)46-41-20-17-32(25-39(41)44)30-12-7-4-8-13-30/h3-27H,1-2H3.
What are the key properties of 3-methyl-4-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine?
3-methyl-4-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine has a molecular weight of 621.81 g/mol, XLogP of 12.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine is sourced from PubChem (CID 118264520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).