9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole

C57H35N5S — CID 121422984

IUPAC9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
SMILESc1cncc(-c2ccc(-c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)nc(-c4cccc5c4sc4ccccc45)n3)cc2)c1
InChIInChI=1S/C57H35N5S/c1-6-21-51-42(14-1)43-15-2-7-22-52(43)61(51)40-31-39(32-41(33-40)62-53-23-8-3-16-44(53)45-17-4-9-24-54(45)62)50-34-49(37-28-26-36(27-29-37)38-13-12-30-58-35-38)59-57(60-50)48-20-11-19-47-46-18-5-10-25-55(46)63-56(47)48/h1-35H
InChIKeyYMAJNGXKAJDWSP-UHFFFAOYSA-N
MW822.01 g/mol
LogP15.10
Rot. Bonds6

About 9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole

9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole (PubChem CID 121422984) has the molecular formula C57H35N5S and a molecular weight of 822.01 g/mol. Its IUPAC name is 9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole.

Molecular Properties

Compound Name9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
PubChem CID121422984
Molecular FormulaC57H35N5S
Molecular Weight822.01 g/mol
Exact Mass821.26
IUPAC Name9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
SMILESc1cncc(-c2ccc(-c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)nc(-c4cccc5c4sc4ccccc45)n3)cc2)c1
InChIInChI=1S/C57H35N5S/c1-6-21-51-42(14-1)43-15-2-7-22-52(43)61(51)40-31-39(32-41(33-40)62-53-23-8-3-16-44(53)45-17-4-9-24-54(45)62)50-34-49(37-28-26-36(27-29-37)38-13-12-30-58-35-38)59-57(60-50)48-20-11-19-47-46-18-5-10-25-55(46)63-56(47)48/h1-35H
InChIKeyYMAJNGXKAJDWSP-UHFFFAOYSA-N
XLogP15.10
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.01
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(1-benzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)pyrimidine;4-[4-(1-benzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;9-[3-[6-[4-(1-benzothiophen-2-yl)phenyl]-2-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]-5-carbazol-9-ylphenyl]carbazole
CID 161021730
4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130465763
4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263534
9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole
CID 129225566
9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole
CID 154950092
3-dibenzothiophen-4-yl-9-(2,6-diphenyl-4-pyridinyl)carbazole
CID 155793691
2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 155079127
3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-phenylphenyl]carbazole
CID 71005186
9-[4-[2-(2-methylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 121422907
9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole
CID 121289872
4-(4,6-diphenylpyrimidin-2-yl)-9-[4-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
CID 139556200
9-[3-carbazol-9-yl-5-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]carbazole
CID 162774177

Frequently Asked Questions

What is the IUPAC name of 9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole?
The IUPAC name of 9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole (CID 121422984) is 9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole.
What is the SMILES notation for 9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole?
The canonical SMILES for 9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole is c1cncc(-c2ccc(-c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)nc(-c4cccc5c4sc4ccccc45)n3)cc2)c1.
What is the InChIKey of 9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole?
The InChIKey is YMAJNGXKAJDWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5S/c1-6-21-51-42(14-1)43-15-2-7-22-52(43)61(51)40-31-39(32-41(33-40)62-53-23-8-3-16-44(53)45-17-4-9-24-54(45)62)50-34-49(37-28-26-36(27-29-37)38-13-12-30-58-35-38)59-57(60-50)48-20-11-19-47-46-18-5-10-25-55(46)63-56(47)48/h1-35H.
What are the key properties of 9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole?
9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole has a molecular weight of 822.01 g/mol, XLogP of 15.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole is sourced from PubChem (CID 121422984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).