4-[3-(2,6-diphenylpyrimidin-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-N,N-diphenylaniline

C50H33N3S — CID 170183541

IUPAC4-[3-(2,6-diphenylpyrimidin-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3cccc4c3-c3cccc5c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc(c35)S4)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H33N3S/c1-5-15-35(16-6-1)44-33-45(52-50(51-44)36-17-7-2-8-18-36)42-24-14-26-46-49(42)43-25-13-23-41-40(31-32-47(54-46)48(41)43)34-27-29-39(30-28-34)53(37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-33H
InChIKeyXNEMZJNYYOMNFU-UHFFFAOYSA-N
MW707.90 g/mol
LogP13.90
Rot. Bonds7

About 4-[3-(2,6-diphenylpyrimidin-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-N,N-diphenylaniline

4-[3-(2,6-diphenylpyrimidin-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-N,N-diphenylaniline (PubChem CID 170183541) has the molecular formula C50H33N3S and a molecular weight of 707.90 g/mol. Its IUPAC name is 4-[3-(2,6-diphenylpyrimidin-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[3-(2,6-diphenylpyrimidin-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-N,N-diphenylaniline
PubChem CID170183541
Molecular FormulaC50H33N3S
Molecular Weight707.90 g/mol
Exact Mass707.24
IUPAC Name4-[3-(2,6-diphenylpyrimidin-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3cccc4c3-c3cccc5c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc(c35)S4)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H33N3S/c1-5-15-35(16-6-1)44-33-45(52-50(51-44)36-17-7-2-8-18-36)42-24-14-26-46-49(42)43-25-13-23-41-40(31-32-47(54-46)48(41)43)34-27-29-39(30-28-34)53(37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-33H
InChIKeyXNEMZJNYYOMNFU-UHFFFAOYSA-N
XLogP13.90
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.90
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-(2,6-diphenylpyrimidin-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-N,N-diphenylaniline with MolForge

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Related Compounds

N-[4-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 58028726
4-[2-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 170003546
4,6-bis(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidine
CID 59779601
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 170003344
4-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-N-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 58028604
N,N-diphenyl-4-[4-[4-[2-phenyl-6-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]aniline
CID 59779628
N-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 58028686
N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 58028667
4-[2-(3-fluoranthen-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 170003223
N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 58028600
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737946
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-diphenylpyrimidin-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[3-(2,6-diphenylpyrimidin-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-N,N-diphenylaniline (CID 170183541) is 4-[3-(2,6-diphenylpyrimidin-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[3-(2,6-diphenylpyrimidin-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[3-(2,6-diphenylpyrimidin-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-N,N-diphenylaniline is c1ccc(-c2cc(-c3cccc4c3-c3cccc5c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc(c35)S4)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[3-(2,6-diphenylpyrimidin-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-N,N-diphenylaniline?
The InChIKey is XNEMZJNYYOMNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3S/c1-5-15-35(16-6-1)44-33-45(52-50(51-44)36-17-7-2-8-18-36)42-24-14-26-46-49(42)43-25-13-23-41-40(31-32-47(54-46)48(41)43)34-27-29-39(30-28-34)53(37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-33H.
What are the key properties of 4-[3-(2,6-diphenylpyrimidin-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-N,N-diphenylaniline?
4-[3-(2,6-diphenylpyrimidin-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-N,N-diphenylaniline has a molecular weight of 707.90 g/mol, XLogP of 13.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-diphenylpyrimidin-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-N,N-diphenylaniline is sourced from PubChem (CID 170183541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).