6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine

C46H34N2S — CID 126517851

IUPAC6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2cccc(-c3ccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3)c2)NC(c2ccccc2)NC1c1ccccc1
InChIInChI=1S/C46H34N2S/c1-3-12-33(13-4-1)42-30-43(48-46(47-42)34-14-5-2-6-15-34)38-19-10-17-36(29-38)32-26-24-31(25-27-32)35-16-9-18-37(28-35)39-21-11-22-41-40-20-7-8-23-44(40)49-45(39)41/h1-30,42,46-48H
InChIKeyUBAIJNAWNIJAES-UHFFFAOYSA-N
MW646.86 g/mol
LogP12.03
Rot. Bonds6

About 6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine

6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine (PubChem CID 126517851) has the molecular formula C46H34N2S and a molecular weight of 646.86 g/mol. Its IUPAC name is 6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine.

Molecular Properties

Compound Name6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine
PubChem CID126517851
Molecular FormulaC46H34N2S
Molecular Weight646.86 g/mol
Exact Mass646.24
IUPAC Name6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2cccc(-c3ccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3)c2)NC(c2ccccc2)NC1c1ccccc1
InChIInChI=1S/C46H34N2S/c1-3-12-33(13-4-1)42-30-43(48-46(47-42)34-14-5-2-6-15-34)38-19-10-17-36(29-38)32-26-24-31(25-27-32)35-16-9-18-37(28-35)39-21-11-22-41-40-20-7-8-23-44(40)49-45(39)41/h1-30,42,46-48H
InChIKeyUBAIJNAWNIJAES-UHFFFAOYSA-N
XLogP12.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 512.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine
CID 146544021
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261291
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146544028
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
4-[3-[9,10-diphenyl-6-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261884
4-[3-[3-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]phenyl]dibenzothiophene
CID 118346451
4-[3-[9-phenyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261875
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 121261293
4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile
CID 147170995

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine?
The IUPAC name of 6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine (CID 126517851) is 6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine.
What is the SMILES notation for 6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine?
The canonical SMILES for 6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine is C1=C(c2cccc(-c3ccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3)c2)NC(c2ccccc2)NC1c1ccccc1.
What is the InChIKey of 6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine?
The InChIKey is UBAIJNAWNIJAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2S/c1-3-12-33(13-4-1)42-30-43(48-46(47-42)34-14-5-2-6-15-34)38-19-10-17-36(29-38)32-26-24-31(25-27-32)35-16-9-18-37(28-35)39-21-11-22-41-40-20-7-8-23-44(40)49-45(39)41/h1-30,42,46-48H.
What are the key properties of 6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine?
6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine has a molecular weight of 646.86 g/mol, XLogP of 12.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine is sourced from PubChem (CID 126517851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).