2,4-dimethyl-5-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine

C44H32N2OS — CID 118264531

IUPAC2,4-dimethyl-5-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine
SMILESCc1ncc(-c2cccc3c2sc2ccc(C4(C)c5cc(-c6ccccc6)ccc5Oc5ccc(-c6ccccc6)cc54)cc23)c(C)n1
InChIInChI=1S/C44H32N2OS/c1-27-37(26-45-28(2)46-27)35-16-10-15-34-36-25-33(19-22-42(36)48-43(34)35)44(3)38-23-31(29-11-6-4-7-12-29)17-20-40(38)47-41-21-18-32(24-39(41)44)30-13-8-5-9-14-30/h4-26H,1-3H3
InChIKeyAXDGNPOYKFZSFQ-UHFFFAOYSA-N
MW636.82 g/mol
LogP11.92
Rot. Bonds4

About 2,4-dimethyl-5-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine

2,4-dimethyl-5-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine (PubChem CID 118264531) has the molecular formula C44H32N2OS and a molecular weight of 636.82 g/mol. Its IUPAC name is 2,4-dimethyl-5-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine.

Molecular Properties

Compound Name2,4-dimethyl-5-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine
PubChem CID118264531
Molecular FormulaC44H32N2OS
Molecular Weight636.82 g/mol
Exact Mass636.22
IUPAC Name2,4-dimethyl-5-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine
SMILESCc1ncc(-c2cccc3c2sc2ccc(C4(C)c5cc(-c6ccccc6)ccc5Oc5ccc(-c6ccccc6)cc54)cc23)c(C)n1
InChIInChI=1S/C44H32N2OS/c1-27-37(26-45-28(2)46-27)35-16-10-15-34-36-25-33(19-22-42(36)48-43(34)35)44(3)38-23-31(29-11-6-4-7-12-29)17-20-40(38)47-41-21-18-32(24-39(41)44)30-13-8-5-9-14-30/h4-26H,1-3H3
InChIKeyAXDGNPOYKFZSFQ-UHFFFAOYSA-N
XLogP11.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-(3-Methoxybenzyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24740244
4-(5-(Amino(3-methoxyphenyl)methyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878503
(2S)-5-(5-((4-(1-(1H-Tetrazol-5-yl)pent-3-yn-2-yl)phenoxy)methyl)benzo[b] thiophen-3-yl)-4-methylpyrimidine
CID 131986075
4-[5-[Amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
CID 46889347
4-(5-(4-Methoxybenzyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878397
4-(5-(2-Methoxybenzyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878508
6-(1-benzothiophen-5-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine
CID 70978257
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyl-9,9a-dihydrodibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine
CID 138519334
4-(3-Methyl-5-phenoxybenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24877480
4-(5-(3-Methoxyphenethyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24877601
3-((2-(2-Aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)phenyl acetate
CID 24878399
4-(3-Methyl-5-(3-(2-morpholinoethoxy)benzyl)benzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878400

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine?
The IUPAC name of 2,4-dimethyl-5-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine (CID 118264531) is 2,4-dimethyl-5-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine.
What is the SMILES notation for 2,4-dimethyl-5-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine?
The canonical SMILES for 2,4-dimethyl-5-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine is Cc1ncc(-c2cccc3c2sc2ccc(C4(C)c5cc(-c6ccccc6)ccc5Oc5ccc(-c6ccccc6)cc54)cc23)c(C)n1.
What is the InChIKey of 2,4-dimethyl-5-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine?
The InChIKey is AXDGNPOYKFZSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2OS/c1-27-37(26-45-28(2)46-27)35-16-10-15-34-36-25-33(19-22-42(36)48-43(34)35)44(3)38-23-31(29-11-6-4-7-12-29)17-20-40(38)47-41-21-18-32(24-39(41)44)30-13-8-5-9-14-30/h4-26H,1-3H3.
What are the key properties of 2,4-dimethyl-5-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine?
2,4-dimethyl-5-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine has a molecular weight of 636.82 g/mol, XLogP of 11.92, 4 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-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine is sourced from PubChem (CID 118264531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).