2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine

C49H31N5S — CID 155328928

IUPAC2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc5sc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c45)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C49H31N5S/c1-5-14-32(15-6-1)33-24-26-34(27-25-33)41-31-42(51-46(50-41)35-16-7-2-8-17-35)39-22-13-23-43-45(39)40-29-28-38(30-44(40)55-43)49-53-47(36-18-9-3-10-19-36)52-48(54-49)37-20-11-4-12-21-37/h1-31H
InChIKeyBLHQKEAVPHWJMG-UHFFFAOYSA-N
MW721.89 g/mol
LogP12.70
Rot. Bonds7

About 2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine

2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine (PubChem CID 155328928) has the molecular formula C49H31N5S and a molecular weight of 721.89 g/mol. Its IUPAC name is 2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine
PubChem CID155328928
Molecular FormulaC49H31N5S
Molecular Weight721.89 g/mol
Exact Mass721.23
IUPAC Name2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc5sc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c45)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C49H31N5S/c1-5-14-32(15-6-1)33-24-26-34(27-25-33)41-31-42(51-46(50-41)35-16-7-2-8-17-35)39-22-13-23-43-45(39)40-29-28-38(30-44(40)55-43)49-53-47(36-18-9-3-10-19-36)52-48(54-49)37-20-11-4-12-21-37/h1-31H
InChIKeyBLHQKEAVPHWJMG-UHFFFAOYSA-N
XLogP12.70
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.89
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328619
2,4-bis(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797737
2,4-diphenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155050162
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797872
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328757
4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline
CID 169280921
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
2,4-diphenyl-6-[9-[1-(4-phenylphenyl)dibenzothiophen-3-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 170210147
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(7-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 154934432
2,4-diphenyl-6-[9-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 170199264

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine (CID 155328928) is 2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine is c1ccc(-c2ccc(-c3cc(-c4cccc5sc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c45)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine?
The InChIKey is BLHQKEAVPHWJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5S/c1-5-14-32(15-6-1)33-24-26-34(27-25-33)41-31-42(51-46(50-41)35-16-7-2-8-17-35)39-22-13-23-43-45(39)40-29-28-38(30-44(40)55-43)49-53-47(36-18-9-3-10-19-36)52-48(54-49)37-20-11-4-12-21-37/h1-31H.
What are the key properties of 2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine?
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine has a molecular weight of 721.89 g/mol, XLogP of 12.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine is sourced from PubChem (CID 155328928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).