4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline

C57H35N7S — CID 163817234

IUPAC4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5nc(-c6ccccc6)nc6ccccc56)cc4)n3)n2)cc1
InChIInChI=1S/C57H35N7S/c1-4-15-39(16-5-1)53-59-48(37-29-27-36(28-30-37)43-23-14-24-45-44-21-11-13-26-50(44)65-52(43)45)35-49(60-53)57-63-55(41-19-8-3-9-20-41)62-56(64-57)42-33-31-38(32-34-42)51-46-22-10-12-25-47(46)58-54(61-51)40-17-6-2-7-18-40/h1-35H
InChIKeyNSJSIBMXKNVESY-UHFFFAOYSA-N
MW850.02 g/mol
LogP14.31
Rot. Bonds8

About 4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline

4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline (PubChem CID 163817234) has the molecular formula C57H35N7S and a molecular weight of 850.02 g/mol. Its IUPAC name is 4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline.

Molecular Properties

Compound Name4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline
PubChem CID163817234
Molecular FormulaC57H35N7S
Molecular Weight850.02 g/mol
Exact Mass849.27
IUPAC Name4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5nc(-c6ccccc6)nc6ccccc56)cc4)n3)n2)cc1
InChIInChI=1S/C57H35N7S/c1-4-15-39(16-5-1)53-59-48(37-29-27-36(28-30-37)43-23-14-24-45-44-21-11-13-26-50(44)65-52(43)45)35-49(60-53)57-63-55(41-19-8-3-9-20-41)62-56(64-57)42-33-31-38(32-34-42)51-46-22-10-12-25-47(46)58-54(61-51)40-17-6-2-7-18-40/h1-35H
InChIKeyNSJSIBMXKNVESY-UHFFFAOYSA-N
XLogP14.31
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.02
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline with MolForge

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Launch Full Analysis

Related Compounds

4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
2-phenyl-4-[4-[6-[4-(2-phenylquinazolin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]quinazoline
CID 155328667
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline
CID 163677058
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 171585253
6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-(2-phenylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 160727234
4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
CID 167363854

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline?
The IUPAC name of 4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline (CID 163817234) is 4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline.
What is the SMILES notation for 4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline?
The canonical SMILES for 4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline is c1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5nc(-c6ccccc6)nc6ccccc56)cc4)n3)n2)cc1.
What is the InChIKey of 4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline?
The InChIKey is NSJSIBMXKNVESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N7S/c1-4-15-39(16-5-1)53-59-48(37-29-27-36(28-30-37)43-23-14-24-45-44-21-11-13-26-50(44)65-52(43)45)35-49(60-53)57-63-55(41-19-8-3-9-20-41)62-56(64-57)42-33-31-38(32-34-42)51-46-22-10-12-25-47(46)58-54(61-51)40-17-6-2-7-18-40/h1-35H.
What are the key properties of 4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline?
4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline has a molecular weight of 850.02 g/mol, XLogP of 14.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline is sourced from PubChem (CID 163817234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).