4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine

C60H38N4S — CID 140904971

IUPAC4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine
SMILESc1ccc2cc(-c3cc(-c4ccc(Sc5ccc(-c6cc(-c7ccc8ccccc8c7)nc(-c7ccc8ccccc8c7)n6)cc5)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1
InChIInChI=1S/C60H38N4S/c1-5-13-45-33-49(21-17-39(45)9-1)57-37-55(61-59(63-57)51-23-19-41-11-3-7-15-47(41)35-51)43-25-29-53(30-26-43)65-54-31-27-44(28-32-54)56-38-58(50-22-18-40-10-2-6-14-46(40)34-50)64-60(62-56)52-24-20-42-12-4-8-16-48(42)36-52/h1-38H
InChIKeySNJWKQMONBDLOW-UHFFFAOYSA-N
MW847.06 g/mol
LogP16.03
Rot. Bonds8

About 4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine

4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine (PubChem CID 140904971) has the molecular formula C60H38N4S and a molecular weight of 847.06 g/mol. Its IUPAC name is 4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine.

Molecular Properties

Compound Name4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine
PubChem CID140904971
Molecular FormulaC60H38N4S
Molecular Weight847.06 g/mol
Exact Mass846.28
IUPAC Name4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine
SMILESc1ccc2cc(-c3cc(-c4ccc(Sc5ccc(-c6cc(-c7ccc8ccccc8c7)nc(-c7ccc8ccccc8c7)n6)cc5)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1
InChIInChI=1S/C60H38N4S/c1-5-13-45-33-49(21-17-39(45)9-1)57-37-55(61-59(63-57)51-23-19-41-11-3-7-15-47(41)35-51)43-25-29-53(30-26-43)65-54-31-27-44(28-32-54)56-38-58(50-22-18-40-10-2-6-14-46(40)34-50)64-60(62-56)52-24-20-42-12-4-8-16-48(42)36-52/h1-38H
InChIKeySNJWKQMONBDLOW-UHFFFAOYSA-N
XLogP16.03
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.06
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine with MolForge

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Related Compounds

4-(4-methylphenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 118490750
4-(4-chlorophenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 141478206
4-(4-bromophenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 130452830
4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine
CID 140904927
3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 118543541
2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 154613695
2-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4,6-dinaphthalen-2-ylpyrimidine
CID 137433549
2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 163413584
2,4-bis[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-naphthalen-2-ylpyrimidine
CID 70936394
2,4-diphenyl-6-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]sulfanylphenyl]-1,3,5-triazine
CID 155049936
2-(6-phenylnaphthalen-2-yl)-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidine
CID 170219577
2-(3,5-dipyridin-4-ylphenyl)-4,6-dinaphthalen-2-ylpyrimidine
CID 118582461

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine?
The IUPAC name of 4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine (CID 140904971) is 4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine.
What is the SMILES notation for 4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine?
The canonical SMILES for 4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine is c1ccc2cc(-c3cc(-c4ccc(Sc5ccc(-c6cc(-c7ccc8ccccc8c7)nc(-c7ccc8ccccc8c7)n6)cc5)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1.
What is the InChIKey of 4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine?
The InChIKey is SNJWKQMONBDLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N4S/c1-5-13-45-33-49(21-17-39(45)9-1)57-37-55(61-59(63-57)51-23-19-41-11-3-7-15-47(41)35-51)43-25-29-53(30-26-43)65-54-31-27-44(28-32-54)56-38-58(50-22-18-40-10-2-6-14-46(40)34-50)64-60(62-56)52-24-20-42-12-4-8-16-48(42)36-52/h1-38H.
What are the key properties of 4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine?
4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine has a molecular weight of 847.06 g/mol, XLogP of 16.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]sulfanylphenyl]-2,6-dinaphthalen-2-ylpyrimidine is sourced from PubChem (CID 140904971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).