2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole

C40H25N3S — CID 118154616

IUPAC2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole
SMILESc1ccc(-c2nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C40H25N3S/c1-3-12-26(13-4-1)40-41-33(25-34(42-40)31-18-11-21-38-39(31)32-17-8-10-20-37(32)44-38)27-22-23-30-29-16-7-9-19-35(29)43(36(30)24-27)28-14-5-2-6-15-28/h1-25H
InChIKeyMFIFXWUOBGLCRU-UHFFFAOYSA-N
MW579.73 g/mol
LogP10.94
Rot. Bonds4

About 2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole

2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole (PubChem CID 118154616) has the molecular formula C40H25N3S and a molecular weight of 579.73 g/mol. Its IUPAC name is 2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole.

Molecular Properties

Compound Name2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole
PubChem CID118154616
Molecular FormulaC40H25N3S
Molecular Weight579.73 g/mol
Exact Mass579.18
IUPAC Name2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole
SMILESc1ccc(-c2nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C40H25N3S/c1-3-12-26(13-4-1)40-41-33(25-34(42-40)31-18-11-21-38-39(31)32-17-8-10-20-37(32)44-38)27-22-23-30-29-16-7-9-19-35(29)43(36(30)24-27)28-14-5-2-6-15-28/h1-25H
InChIKeyMFIFXWUOBGLCRU-UHFFFAOYSA-N
XLogP10.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[7-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;3-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 160972461
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole
CID 154601853
4-[2-dibenzothiophen-3-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
CID 118154646
2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 155474760
2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 118507640
12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 118888286
1-dibenzothiophen-1-yl-9-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 162705068
9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole
CID 156521844
2,4-diphenyl-6-[8-(6-phenylphenanthren-3-yl)dibenzothiophen-1-yl]-1,3,5-triazine;4-phenyl-6-(3-phenylphenyl)-2-(8-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine;9-phenyl-2-[4-phenyl-6-(8-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]carbazole;9-phenyl-4-[4-phenyl-6-(8-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]carbazole
CID 160827716
9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)carbazole
CID 118154625
9-[4-carbazol-9-yl-6-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-1,3,5-triazin-2-yl]-2-phenylcarbazole
CID 163467977
12-[3-[4-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-6-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[6-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-2-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 158286176

Frequently Asked Questions

What is the IUPAC name of 2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole?
The IUPAC name of 2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole (CID 118154616) is 2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole.
What is the SMILES notation for 2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole?
The canonical SMILES for 2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole is c1ccc(-c2nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc(-c3cccc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole?
The InChIKey is MFIFXWUOBGLCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3S/c1-3-12-26(13-4-1)40-41-33(25-34(42-40)31-18-11-21-38-39(31)32-17-8-10-20-37(32)44-38)27-22-23-30-29-16-7-9-19-35(29)43(36(30)24-27)28-14-5-2-6-15-28/h1-25H.
What are the key properties of 2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole?
2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole has a molecular weight of 579.73 g/mol, XLogP of 10.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole is sourced from PubChem (CID 118154616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).