9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole

C46H29N3S — CID 118133186

IUPAC9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole
SMILESc1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4n(-c4nccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)n4)c3c2)cc1
InChIInChI=1S/C46H29N3S/c1-3-11-30(12-4-1)32-21-23-37-38-24-22-33(31-13-5-2-6-14-31)29-43(38)49(42(37)28-32)46-47-26-25-41(48-46)35-16-9-15-34(27-35)36-18-10-19-40-39-17-7-8-20-44(39)50-45(36)40/h1-29H
InChIKeyUVHVGOXJONUJLF-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.61
Rot. Bonds5

About 9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole

9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole (PubChem CID 118133186) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole.

Molecular Properties

Compound Name9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole
PubChem CID118133186
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole
SMILESc1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4n(-c4nccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)n4)c3c2)cc1
InChIInChI=1S/C46H29N3S/c1-3-11-30(12-4-1)32-21-23-37-38-24-22-33(31-13-5-2-6-14-31)29-43(38)49(42(37)28-32)46-47-26-25-41(48-46)35-16-9-15-34(27-35)36-18-10-19-40-39-17-7-8-20-44(39)50-45(36)40/h1-29H
InChIKeyUVHVGOXJONUJLF-UHFFFAOYSA-N
XLogP12.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.83
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-dibenzothiophen-4-yl-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;2-(9-phenylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 158689854
9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-2-phenylcarbazole
CID 118133174
2-dibenzothiophen-4-yl-9-[4-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;3-dibenzothiophen-4-yl-9-[4-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 162006588
9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2-(3-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)quinolin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)quinolin-2-yl]carbazole
CID 159055831
2-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 71235204
9-[4-(3-carbazol-9-ylphenyl)-6-[3-[3-[4-[2-(3-dibenzothiophen-4-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]phenyl]phenyl]pyrimidin-2-yl]-3-dibenzothiophen-4-ylcarbazole
CID 163835526
5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 163545028
2-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-[4-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 160697794
11-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 71235139
9-[9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]carbazol-3-yl]pyrido[2,3-b]indole
CID 70847787
2,5-bis[9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazol-2-yl]-1,3,4-thiadiazole
CID 122594001
9-[4-dibenzothiophen-4-yl-6-(2-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]-2,7-diphenylcarbazole
CID 168742559

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole?
The IUPAC name of 9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole (CID 118133186) is 9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole.
What is the SMILES notation for 9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole?
The canonical SMILES for 9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole is c1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4n(-c4nccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)n4)c3c2)cc1.
What is the InChIKey of 9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole?
The InChIKey is UVHVGOXJONUJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-3-11-30(12-4-1)32-21-23-37-38-24-22-33(31-13-5-2-6-14-31)29-43(38)49(42(37)28-32)46-47-26-25-41(48-46)35-16-9-15-34(27-35)36-18-10-19-40-39-17-7-8-20-44(39)50-45(36)40/h1-29H.
What are the key properties of 9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole?
9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole has a molecular weight of 655.83 g/mol, XLogP of 12.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole is sourced from PubChem (CID 118133186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).