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

C44H31NOS — CID 118264528

IUPAC3-methyl-2-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine
SMILESCc1cccnc1-c1cccc2c1sc1ccc(C3(C)c4cc(-c5ccccc5)ccc4Oc4ccc(-c5ccccc5)cc43)cc12
InChIInChI=1S/C44H31NOS/c1-28-11-10-24-45-42(28)35-17-9-16-34-36-27-33(20-23-41(36)47-43(34)35)44(2)37-25-31(29-12-5-3-6-13-29)18-21-39(37)46-40-22-19-32(26-38(40)44)30-14-7-4-8-15-30/h3-27H,1-2H3
InChIKeyBMLRRYPVUNOEST-UHFFFAOYSA-N
MW621.81 g/mol
LogP12.22
Rot. Bonds4

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

3-methyl-2-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine (PubChem CID 118264528) has the molecular formula C44H31NOS and a molecular weight of 621.81 g/mol. Its IUPAC name is 3-methyl-2-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine.

Molecular Properties

Compound Name3-methyl-2-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine
PubChem CID118264528
Molecular FormulaC44H31NOS
Molecular Weight621.81 g/mol
Exact Mass621.21
IUPAC Name3-methyl-2-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine
SMILESCc1cccnc1-c1cccc2c1sc1ccc(C3(C)c4cc(-c5ccccc5)ccc4Oc4ccc(-c5ccccc5)cc43)cc12
InChIInChI=1S/C44H31NOS/c1-28-11-10-24-45-42(28)35-17-9-16-34-36-27-33(20-23-41(36)47-43(34)35)44(2)37-25-31(29-12-5-3-6-13-29)18-21-39(37)46-40-22-19-32(26-38(40)44)30-14-7-4-8-15-30/h3-27H,1-2H3
InChIKeyBMLRRYPVUNOEST-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-[2-[5-Methoxy-2-(4-methoxyphenyl)benzothiophen-3-yl]ethynyl]pyridine
CID 44142497
4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]pyridine
CID 44202249
2,6-Diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine
CID 129254830
2-(3-Dibenzothiophen-4-yl-2-phenylmethoxyphenyl)-6-(7-methyldibenzothiophen-4-yl)pyridine
CID 134223909
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
3,19-Dimethyl-14-(trifluoromethyl)-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 164722904
3,9,19-Trimethyl-14-(trifluoromethyl)-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 164722998
3-[5-[4-[3,3,4,4,5,5-Hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline
CID 166754530
5-[3-[4-(2,2-Dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-6-ol
CID 168829126
1-(7-Tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline
CID 170219905

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine?
The IUPAC name of 3-methyl-2-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine (CID 118264528) is 3-methyl-2-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine.
What is the SMILES notation for 3-methyl-2-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine?
The canonical SMILES for 3-methyl-2-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine is Cc1cccnc1-c1cccc2c1sc1ccc(C3(C)c4cc(-c5ccccc5)ccc4Oc4ccc(-c5ccccc5)cc43)cc12.
What is the InChIKey of 3-methyl-2-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine?
The InChIKey is BMLRRYPVUNOEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31NOS/c1-28-11-10-24-45-42(28)35-17-9-16-34-36-27-33(20-23-41(36)47-43(34)35)44(2)37-25-31(29-12-5-3-6-13-29)18-21-39(37)46-40-22-19-32(26-38(40)44)30-14-7-4-8-15-30/h3-27H,1-2H3.
What are the key properties of 3-methyl-2-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine?
3-methyl-2-[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-2-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyridine is sourced from PubChem (CID 118264528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).