2,4-dimethyl-5-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine

C32H24N2OS — CID 118264519

IUPAC2,4-dimethyl-5-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine
SMILESCc1ncc(-c2cccc3c2sc2ccc(C4(C)c5ccccc5Oc5ccccc54)cc23)c(C)n1
InChIInChI=1S/C32H24N2OS/c1-19-25(18-33-20(2)34-19)23-10-8-9-22-24-17-21(15-16-30(24)36-31(22)23)32(3)26-11-4-6-13-28(26)35-29-14-7-5-12-27(29)32/h4-18H,1-3H3
InChIKeyDPRAKHCSZVTZJR-UHFFFAOYSA-N
MW484.62 g/mol
LogP8.59
Rot. Bonds2

About 2,4-dimethyl-5-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine

2,4-dimethyl-5-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine (PubChem CID 118264519) has the molecular formula C32H24N2OS and a molecular weight of 484.62 g/mol. Its IUPAC name is 2,4-dimethyl-5-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine.

Molecular Properties

Compound Name2,4-dimethyl-5-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine
PubChem CID118264519
Molecular FormulaC32H24N2OS
Molecular Weight484.62 g/mol
Exact Mass484.16
IUPAC Name2,4-dimethyl-5-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine
SMILESCc1ncc(-c2cccc3c2sc2ccc(C4(C)c5ccccc5Oc5ccccc54)cc23)c(C)n1
InChIInChI=1S/C32H24N2OS/c1-19-25(18-33-20(2)34-19)23-10-8-9-22-24-17-21(15-16-30(24)36-31(22)23)32(3)26-11-4-6-13-28(26)35-29-14-7-5-12-27(29)32/h4-18H,1-3H3
InChIKeyDPRAKHCSZVTZJR-UHFFFAOYSA-N
XLogP8.59
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine?
The IUPAC name of 2,4-dimethyl-5-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine (CID 118264519) is 2,4-dimethyl-5-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine.
What is the SMILES notation for 2,4-dimethyl-5-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine?
The canonical SMILES for 2,4-dimethyl-5-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine is Cc1ncc(-c2cccc3c2sc2ccc(C4(C)c5ccccc5Oc5ccccc54)cc23)c(C)n1.
What is the InChIKey of 2,4-dimethyl-5-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine?
The InChIKey is DPRAKHCSZVTZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2OS/c1-19-25(18-33-20(2)34-19)23-10-8-9-22-24-17-21(15-16-30(24)36-31(22)23)32(3)26-11-4-6-13-28(26)35-29-14-7-5-12-27(29)32/h4-18H,1-3H3.
What are the key properties of 2,4-dimethyl-5-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine?
2,4-dimethyl-5-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine has a molecular weight of 484.62 g/mol, XLogP of 8.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine is sourced from PubChem (CID 118264519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).