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

C45H28N4S — CID 154950092

IUPAC9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole
SMILESc1ccc(-c2nc(-c3cc(-c4cccnc4)cc(-n4c5ccccc5c5ccccc54)c3)cc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C45H28N4S/c1-2-11-29(12-3-1)45-47-39(30-20-21-38-37-16-6-9-19-43(37)50-44(38)26-30)27-40(48-45)33-23-32(31-13-10-22-46-28-31)24-34(25-33)49-41-17-7-4-14-35(41)36-15-5-8-18-42(36)49/h1-28H
InChIKeyHULREICEMSMRFL-UHFFFAOYSA-N
MW656.81 g/mol
LogP12.00
Rot. Bonds5

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

9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole (PubChem CID 154950092) has the molecular formula C45H28N4S and a molecular weight of 656.81 g/mol. Its IUPAC name is 9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole.

Molecular Properties

Compound Name9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole
PubChem CID154950092
Molecular FormulaC45H28N4S
Molecular Weight656.81 g/mol
Exact Mass656.20
IUPAC Name9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole
SMILESc1ccc(-c2nc(-c3cc(-c4cccnc4)cc(-n4c5ccccc5c5ccccc54)c3)cc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C45H28N4S/c1-2-11-29(12-3-1)45-47-39(30-20-21-38-37-16-6-9-19-43(37)50-44(38)26-30)27-40(48-45)33-23-32(31-13-10-22-46-28-31)24-34(25-33)49-41-17-7-4-14-35(41)36-15-5-8-18-42(36)49/h1-28H
InChIKeyHULREICEMSMRFL-UHFFFAOYSA-N
XLogP12.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole
CID 154950110
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 171584707
9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole
CID 151542423
2-[3,5-di(dibenzothiophen-3-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262719
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171585774
9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 121422984
4-(3-bromo-5-pyridin-3-ylphenyl)-6-dibenzothiophen-2-yl-2-phenylpyrimidine
CID 149414750
9-[3-bromo-5-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 155195933
9-[3-carbazol-9-yl-5-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]carbazole
CID 162774177
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
9-[3-dibenzofuran-2-yl-5-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole
CID 147547401
9-[3-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 167223796

Frequently Asked Questions

What is the IUPAC name of 9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole?
The IUPAC name of 9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole (CID 154950092) is 9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole.
What is the SMILES notation for 9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole?
The canonical SMILES for 9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole is c1ccc(-c2nc(-c3cc(-c4cccnc4)cc(-n4c5ccccc5c5ccccc54)c3)cc(-c3ccc4c(c3)sc3ccccc34)n2)cc1.
What is the InChIKey of 9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole?
The InChIKey is HULREICEMSMRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4S/c1-2-11-29(12-3-1)45-47-39(30-20-21-38-37-16-6-9-19-43(37)50-44(38)26-30)27-40(48-45)33-23-32(31-13-10-22-46-28-31)24-34(25-33)49-41-17-7-4-14-35(41)36-15-5-8-18-42(36)49/h1-28H.
What are the key properties of 9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole?
9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole has a molecular weight of 656.81 g/mol, XLogP of 12.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole is sourced from PubChem (CID 154950092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).