2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine

C62H40N4S — CID 142453376

IUPAC2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc(-c5cc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc6sc7ccccc7c56)cc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C62H40N4S/c1-5-16-41(17-6-1)49-24-15-25-50(36-49)57-40-56(65-62(66-57)48-22-11-4-12-23-48)46-34-30-43(31-35-46)53-37-51(38-59-60(53)52-26-13-14-27-58(52)67-59)42-28-32-45(33-29-42)55-39-54(44-18-7-2-8-19-44)63-61(64-55)47-20-9-3-10-21-47/h1-40H
InChIKeyFDFWMCQZAFEDFG-UHFFFAOYSA-N
MW873.10 g/mol
LogP16.64
Rot. Bonds9

About 2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine

2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine (PubChem CID 142453376) has the molecular formula C62H40N4S and a molecular weight of 873.10 g/mol. Its IUPAC name is 2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine
PubChem CID142453376
Molecular FormulaC62H40N4S
Molecular Weight873.10 g/mol
Exact Mass872.30
IUPAC Name2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc(-c5cc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc6sc7ccccc7c56)cc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C62H40N4S/c1-5-16-41(17-6-1)49-24-15-25-50(36-49)57-40-56(65-62(66-57)48-22-11-4-12-23-48)46-34-30-43(31-35-46)53-37-51(38-59-60(53)52-26-13-14-27-58(52)67-59)42-28-32-45(33-29-42)55-39-54(44-18-7-2-8-19-44)63-61(64-55)47-20-9-3-10-21-47/h1-40H
InChIKeyFDFWMCQZAFEDFG-UHFFFAOYSA-N
XLogP16.64
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.10
LogP ≤ 516.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850299
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
2-phenyl-4-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170378557
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583431
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328619
2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 142453320
2-naphthalen-2-yl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174328770
2-naphthalen-2-yl-4-(1-naphthalen-2-yldibenzothiophen-3-yl)-6-(4-naphthalen-2-ylphenyl)pyrimidine
CID 174328840
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030
4,6-di(dibenzothiophen-3-yl)-2-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)pyrimidine
CID 160702038

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine?
The IUPAC name of 2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine (CID 142453376) is 2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine is c1ccc(-c2cccc(-c3cc(-c4ccc(-c5cc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc6sc7ccccc7c56)cc4)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine?
The InChIKey is FDFWMCQZAFEDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N4S/c1-5-16-41(17-6-1)49-24-15-25-50(36-49)57-40-56(65-62(66-57)48-22-11-4-12-23-48)46-34-30-43(31-35-46)53-37-51(38-59-60(53)52-26-13-14-27-58(52)67-59)42-28-32-45(33-29-42)55-39-54(44-18-7-2-8-19-44)63-61(64-55)47-20-9-3-10-21-47/h1-40H.
What are the key properties of 2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine?
2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine has a molecular weight of 873.10 g/mol, XLogP of 16.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine is sourced from PubChem (CID 142453376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).