4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine

C56H38N4S — CID 140904927

IUPAC4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(Sc5ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc5)cc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H38N4S/c1-5-13-43(14-6-1)51-37-53(59-55(57-51)47-17-9-3-10-18-47)45-25-21-39(22-26-45)41-29-33-49(34-30-41)61-50-35-31-42(32-36-50)40-23-27-46(28-24-40)54-38-52(44-15-7-2-8-16-44)58-56(60-54)48-19-11-4-12-20-48/h1-38H
InChIKeyAVPRDPRFNJNWLY-UHFFFAOYSA-N
MW799.02 g/mol
LogP14.75
Rot. Bonds10

About 4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine

4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 140904927) has the molecular formula C56H38N4S and a molecular weight of 799.02 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine
PubChem CID140904927
Molecular FormulaC56H38N4S
Molecular Weight799.02 g/mol
Exact Mass798.28
IUPAC Name4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(Sc5ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc5)cc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H38N4S/c1-5-13-43(14-6-1)51-37-53(59-55(57-51)47-17-9-3-10-18-47)45-25-21-39(22-26-45)41-29-33-49(34-30-41)61-50-35-31-42(32-36-50)40-23-27-46(28-24-40)54-38-52(44-15-7-2-8-16-44)58-56(60-54)48-19-11-4-12-20-48/h1-38H
InChIKeyAVPRDPRFNJNWLY-UHFFFAOYSA-N
XLogP14.75
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.02
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-diphenyl-6-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]sulfanylphenyl]-1,3,5-triazine
CID 155049936
2-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140904949
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
CID 121289840
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine
CID 140904971
4,6-bis(4-phenylphenyl)-2-[4-(2,4,5-triphenylphenyl)phenyl]pyrimidine
CID 175754260
2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163428820
2-[3-[3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 167381341
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;bis(2,4-diphenyl-6-[4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine)
CID 163726860
2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 163457893
4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 118133256

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine (CID 140904927) is 4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccc(Sc5ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc5)cc4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine?
The InChIKey is AVPRDPRFNJNWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4S/c1-5-13-43(14-6-1)51-37-53(59-55(57-51)47-17-9-3-10-18-47)45-25-21-39(22-26-45)41-29-33-49(34-30-41)61-50-35-31-42(32-36-50)40-23-27-46(28-24-40)54-38-52(44-15-7-2-8-16-44)58-56(60-54)48-19-11-4-12-20-48/h1-38H.
What are the key properties of 4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine?
4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine has a molecular weight of 799.02 g/mol, XLogP of 14.75, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 140904927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).