2-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]sulfanylphenyl]-4,6-dinaphthalen-1-ylpyrimidine

C60H38N4S — CID 140905007

IUPAC2-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]sulfanylphenyl]-4,6-dinaphthalen-1-ylpyrimidine
SMILESc1ccc2c(-c3cc(-c4cccc5ccccc45)nc(-c4ccc(Sc5ccc(-c6nc(-c7cccc8ccccc78)cc(-c7cccc8ccccc78)n6)cc5)cc4)n3)cccc2c1
InChIInChI=1S/C60H38N4S/c1-5-21-47-39(13-1)17-9-25-51(47)55-37-56(52-26-10-18-40-14-2-6-22-48(40)52)62-59(61-55)43-29-33-45(34-30-43)65-46-35-31-44(32-36-46)60-63-57(53-27-11-19-41-15-3-7-23-49(41)53)38-58(64-60)54-28-12-20-42-16-4-8-24-50(42)54/h1-38H
InChIKeyAVYCZTYBFHALML-UHFFFAOYSA-N
MW847.06 g/mol
LogP16.03
Rot. Bonds8

About 2-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]sulfanylphenyl]-4,6-dinaphthalen-1-ylpyrimidine

2-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]sulfanylphenyl]-4,6-dinaphthalen-1-ylpyrimidine (PubChem CID 140905007) has the molecular formula C60H38N4S and a molecular weight of 847.06 g/mol. Its IUPAC name is 2-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]sulfanylphenyl]-4,6-dinaphthalen-1-ylpyrimidine.

Molecular Properties

Compound Name2-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]sulfanylphenyl]-4,6-dinaphthalen-1-ylpyrimidine
PubChem CID140905007
Molecular FormulaC60H38N4S
Molecular Weight847.06 g/mol
Exact Mass846.28
IUPAC Name2-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]sulfanylphenyl]-4,6-dinaphthalen-1-ylpyrimidine
SMILESc1ccc2c(-c3cc(-c4cccc5ccccc45)nc(-c4ccc(Sc5ccc(-c6nc(-c7cccc8ccccc78)cc(-c7cccc8ccccc78)n6)cc5)cc4)n3)cccc2c1
InChIInChI=1S/C60H38N4S/c1-5-21-47-39(13-1)17-9-25-51(47)55-37-56(52-26-10-18-40-14-2-6-22-48(40)52)62-59(61-55)43-29-33-45(34-30-43)65-46-35-31-44(32-36-46)60-63-57(53-27-11-19-41-15-3-7-23-49(41)53)38-58(64-60)54-28-12-20-42-16-4-8-24-50(42)54/h1-38H
InChIKeyAVYCZTYBFHALML-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

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Related Compounds

4-naphthalen-1-yl-2,6-diphenylpyrimidine
CID 71273252
4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 159653771
4-naphthalen-1-yl-6-naphthalen-2-yl-2-[4-[5-[4-(4-naphthalen-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]naphthalen-1-yl]phenyl]pyrimidine
CID 122447956
4-(4-bromophenyl)-6-naphthalen-1-yl-2-phenylpyrimidine
CID 58028637
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine
CID 140904927
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4-(4-phenylnaphthalen-1-yl)-6-(5-phenylnaphthalen-1-yl)pyrimidine
CID 177076674
N-[4-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 58028726
2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine
CID 135245605
4-[4-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline
CID 147782401
4-naphthalen-1-yl-6-[4-[2-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-2-phenylpyrimidine
CID 130392242
2-naphthalen-1-yl-4,6-bis(4-naphthalen-1-ylphenyl)pyrimidine
CID 129265535

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]sulfanylphenyl]-4,6-dinaphthalen-1-ylpyrimidine?
The IUPAC name of 2-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]sulfanylphenyl]-4,6-dinaphthalen-1-ylpyrimidine (CID 140905007) is 2-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]sulfanylphenyl]-4,6-dinaphthalen-1-ylpyrimidine.
What is the SMILES notation for 2-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]sulfanylphenyl]-4,6-dinaphthalen-1-ylpyrimidine?
The canonical SMILES for 2-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]sulfanylphenyl]-4,6-dinaphthalen-1-ylpyrimidine is c1ccc2c(-c3cc(-c4cccc5ccccc45)nc(-c4ccc(Sc5ccc(-c6nc(-c7cccc8ccccc78)cc(-c7cccc8ccccc78)n6)cc5)cc4)n3)cccc2c1.
What is the InChIKey of 2-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]sulfanylphenyl]-4,6-dinaphthalen-1-ylpyrimidine?
The InChIKey is AVYCZTYBFHALML-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N4S/c1-5-21-47-39(13-1)17-9-25-51(47)55-37-56(52-26-10-18-40-14-2-6-22-48(40)52)62-59(61-55)43-29-33-45(34-30-43)65-46-35-31-44(32-36-46)60-63-57(53-27-11-19-41-15-3-7-23-49(41)53)38-58(64-60)54-28-12-20-42-16-4-8-24-50(42)54/h1-38H.
What are the key properties of 2-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]sulfanylphenyl]-4,6-dinaphthalen-1-ylpyrimidine?
2-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]sulfanylphenyl]-4,6-dinaphthalen-1-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 2-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]sulfanylphenyl]-4,6-dinaphthalen-1-ylpyrimidine is sourced from PubChem (CID 140905007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).