7-(4,6-diphenylpyrimidin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazol-10-amine

C58H38N4S — CID 122461099

IUPAC7-(4,6-diphenylpyrimidin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazol-10-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc4c(c3)c3cc5c(cc3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)sc3ccccc35)cc2)cc1
InChIInChI=1S/C58H38N4S/c1-5-16-39(17-6-1)41-28-30-45(31-29-41)61(46-25-15-24-44(34-46)40-18-7-2-8-19-40)47-32-33-54-49(35-47)50-36-51-48-26-13-14-27-56(48)63-57(51)38-55(50)62(54)58-59-52(42-20-9-3-10-21-42)37-53(60-58)43-22-11-4-12-23-43/h1-38H
InChIKeyJVNKVEWXXWZENB-UHFFFAOYSA-N
MW823.04 g/mol
LogP16.08
Rot. Bonds8

About 7-(4,6-diphenylpyrimidin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazol-10-amine

7-(4,6-diphenylpyrimidin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazol-10-amine (PubChem CID 122461099) has the molecular formula C58H38N4S and a molecular weight of 823.04 g/mol. Its IUPAC name is 7-(4,6-diphenylpyrimidin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazol-10-amine.

Molecular Properties

Compound Name7-(4,6-diphenylpyrimidin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazol-10-amine
PubChem CID122461099
Molecular FormulaC58H38N4S
Molecular Weight823.04 g/mol
Exact Mass822.28
IUPAC Name7-(4,6-diphenylpyrimidin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazol-10-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc4c(c3)c3cc5c(cc3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)sc3ccccc35)cc2)cc1
InChIInChI=1S/C58H38N4S/c1-5-16-39(17-6-1)41-28-30-45(31-29-41)61(46-25-15-24-44(34-46)40-18-7-2-8-19-40)47-32-33-54-49(35-47)50-36-51-48-26-13-14-27-56(48)63-57(51)38-55(50)62(54)58-59-52(42-20-9-3-10-21-42)37-53(60-58)43-22-11-4-12-23-43/h1-38H
InChIKeyJVNKVEWXXWZENB-UHFFFAOYSA-N
XLogP16.08
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.04
LogP ≤ 516.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline
CID 118506889
4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline
CID 118506873
5-(4,6-diphenylpyrimidin-2-yl)-7-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)indolo[2,3-b]carbazol-3-amine
CID 122461290
10-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole
CID 171730090
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-[3-(4-carbazol-9-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 121329672
N-[4-[3-(6,9-diphenylcarbazol-2-yl)phenyl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 118505638
8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 118503299
3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
CID 135164596
8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 67700869
methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 159257159
11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 171053255

Frequently Asked Questions

What is the IUPAC name of 7-(4,6-diphenylpyrimidin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazol-10-amine?
The IUPAC name of 7-(4,6-diphenylpyrimidin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazol-10-amine (CID 122461099) is 7-(4,6-diphenylpyrimidin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazol-10-amine.
What is the SMILES notation for 7-(4,6-diphenylpyrimidin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazol-10-amine?
The canonical SMILES for 7-(4,6-diphenylpyrimidin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazol-10-amine is c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc4c(c3)c3cc5c(cc3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)sc3ccccc35)cc2)cc1.
What is the InChIKey of 7-(4,6-diphenylpyrimidin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazol-10-amine?
The InChIKey is JVNKVEWXXWZENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4S/c1-5-16-39(17-6-1)41-28-30-45(31-29-41)61(46-25-15-24-44(34-46)40-18-7-2-8-19-40)47-32-33-54-49(35-47)50-36-51-48-26-13-14-27-56(48)63-57(51)38-55(50)62(54)58-59-52(42-20-9-3-10-21-42)37-53(60-58)43-22-11-4-12-23-43/h1-38H.
What are the key properties of 7-(4,6-diphenylpyrimidin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazol-10-amine?
7-(4,6-diphenylpyrimidin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazol-10-amine has a molecular weight of 823.04 g/mol, XLogP of 16.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,6-diphenylpyrimidin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazol-10-amine is sourced from PubChem (CID 122461099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).