7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile

C46H28N4S — CID 171422051

IUPAC7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile
SMILESN#Cc1ccc2c(c1)sc1cc(-c3cc(-c4cccnc4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)ccc12
InChIInChI=1S/C46H28N4S/c47-28-30-13-19-40-41-20-18-35(26-45(41)51-44(40)22-30)37-23-38(36-12-7-21-48-29-36)25-39(24-37)43-27-42(49-46(50-43)34-10-5-2-6-11-34)33-16-14-32(15-17-33)31-8-3-1-4-9-31/h1-27,29H
InChIKeyHXPDHXDRBJVHLQ-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.11
Rot. Bonds6

About 7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile

7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile (PubChem CID 171422051) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile.

Molecular Properties

Compound Name7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile
PubChem CID171422051
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile
SMILESN#Cc1ccc2c(c1)sc1cc(-c3cc(-c4cccnc4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)ccc12
InChIInChI=1S/C46H28N4S/c47-28-30-13-19-40-41-20-18-35(26-45(41)51-44(40)22-30)37-23-38(36-12-7-21-48-29-36)25-39(24-37)43-27-42(49-46(50-43)34-10-5-2-6-11-34)33-16-14-32(15-17-33)31-8-3-1-4-9-31/h1-27,29H
InChIKeyHXPDHXDRBJVHLQ-UHFFFAOYSA-N
XLogP12.11
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile
CID 171421367
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 171584707
4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130263265
2-[3,5-di(dibenzothiophen-3-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262719
4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130262033
2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155329014
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171585774
9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile
CID 171421414
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263335
11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile
CID 171421970
9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole
CID 154950092
7-[3-(2,6-dipyridin-3-yl-4-pyridinyl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421530

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile?
The IUPAC name of 7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile (CID 171422051) is 7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile.
What is the SMILES notation for 7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile?
The canonical SMILES for 7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile is N#Cc1ccc2c(c1)sc1cc(-c3cc(-c4cccnc4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)ccc12.
What is the InChIKey of 7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile?
The InChIKey is HXPDHXDRBJVHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c47-28-30-13-19-40-41-20-18-35(26-45(41)51-44(40)22-30)37-23-38(36-12-7-21-48-29-36)25-39(24-37)43-27-42(49-46(50-43)34-10-5-2-6-11-34)33-16-14-32(15-17-33)31-8-3-1-4-9-31/h1-27,29H.
What are the key properties of 7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile?
7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile has a molecular weight of 668.83 g/mol, XLogP of 12.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile is sourced from PubChem (CID 171422051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).