2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine

C40H26N2S — CID 142491094

IUPAC2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine
SMILESc1ccc(-c2ccc(-c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C40H26N2S/c1-4-12-27(13-5-1)28-20-22-30(23-21-28)38-34(25-24-33-32-18-10-11-19-37(32)43-39(33)38)36-26-35(29-14-6-2-7-15-29)41-40(42-36)31-16-8-3-9-17-31/h1-26H
InChIKeyRXMSCQRLUNSGKI-UHFFFAOYSA-N
MW566.73 g/mol
LogP11.18
Rot. Bonds5

About 2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine

2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine (PubChem CID 142491094) has the molecular formula C40H26N2S and a molecular weight of 566.73 g/mol. Its IUPAC name is 2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine
PubChem CID142491094
Molecular FormulaC40H26N2S
Molecular Weight566.73 g/mol
Exact Mass566.18
IUPAC Name2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine
SMILESc1ccc(-c2ccc(-c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C40H26N2S/c1-4-12-27(13-5-1)28-20-22-30(23-21-28)38-34(25-24-33-32-18-10-11-19-37(32)43-39(33)38)36-26-35(29-14-6-2-7-15-29)41-40(42-36)31-16-8-3-9-17-31/h1-26H
InChIKeyRXMSCQRLUNSGKI-UHFFFAOYSA-N
XLogP11.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile
CID 139381762
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
(1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine
CID 142453273
4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
CID 167363854
2,4-diphenyl-6-[4-[4-[4-(6-phenylpyridazin-3-yl)phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 161391160
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 153284100
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
2,4-diphenyl-6-[4-[7-[3-[4-phenyl-6-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-[4-(6-phenylpyridazin-3-yl)phenyl]dibenzothiophen-3-yl]phenyl]-1,3,5-triazine
CID 166695366
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]benzonitrile
CID 139381470
2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine
CID 149123811
CID 129022961
CID 129022961
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine?
The IUPAC name of 2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine (CID 142491094) is 2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine is c1ccc(-c2ccc(-c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine?
The InChIKey is RXMSCQRLUNSGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2S/c1-4-12-27(13-5-1)28-20-22-30(23-21-28)38-34(25-24-33-32-18-10-11-19-37(32)43-39(33)38)36-26-35(29-14-6-2-7-15-29)41-40(42-36)31-16-8-3-9-17-31/h1-26H.
What are the key properties of 2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine?
2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine has a molecular weight of 566.73 g/mol, XLogP of 11.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine is sourced from PubChem (CID 142491094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).