4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C60H38N2S — CID 160929844

IUPAC4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc(-c6cccc7c6cc(-c6cccc8ccccc68)c6sc8ccccc8c67)c5)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C60H38N2S/c1-3-15-39(16-4-1)40-31-33-42(34-32-40)55-38-56(62-60(61-55)43-18-5-2-6-19-43)47-24-12-22-45(36-47)44-21-11-23-46(35-44)49-27-14-29-51-53(49)37-54(50-28-13-20-41-17-7-8-25-48(41)50)59-58(51)52-26-9-10-30-57(52)63-59/h1-38H
InChIKeyZZVMEUBYIHJLHH-UHFFFAOYSA-N
MW819.04 g/mol
LogP16.82
Rot. Bonds7

About 4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 160929844) has the molecular formula C60H38N2S and a molecular weight of 819.04 g/mol. Its IUPAC name is 4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID160929844
Molecular FormulaC60H38N2S
Molecular Weight819.04 g/mol
Exact Mass818.28
IUPAC Name4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc(-c6cccc7c6cc(-c6cccc8ccccc68)c6sc8ccccc8c67)c5)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C60H38N2S/c1-3-15-39(16-4-1)40-31-33-42(34-32-40)55-38-56(62-60(61-55)43-18-5-2-6-19-43)47-24-12-22-45(36-47)44-21-11-23-46(35-44)49-27-14-29-51-53(49)37-54(50-28-13-20-41-17-7-8-25-48(41)50)59-58(51)52-26-9-10-30-57(52)63-59/h1-38H
InChIKeyZZVMEUBYIHJLHH-UHFFFAOYSA-N
XLogP16.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.04
LogP ≤ 516.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine
CID 142491221
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
6-naphthalen-1-yl-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline
CID 158798187
2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 157424729
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
2-(4-dibenzothiophen-1-ylphenyl)-4,6-bis(3-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4-(3-dibenzothiophen-1-ylphenyl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 159439837
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 171584318
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 130359574
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171585058
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 153268121

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 160929844) is 4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc(-c6cccc7c6cc(-c6cccc8ccccc68)c6sc8ccccc8c67)c5)c4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is ZZVMEUBYIHJLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2S/c1-3-15-39(16-4-1)40-31-33-42(34-32-40)55-38-56(62-60(61-55)43-18-5-2-6-19-43)47-24-12-22-45(36-47)44-21-11-23-46(35-44)49-27-14-29-51-53(49)37-54(50-28-13-20-41-17-7-8-25-48(41)50)59-58(51)52-26-9-10-30-57(52)63-59/h1-38H.
What are the key properties of 4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 819.04 g/mol, XLogP of 16.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 160929844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).