4-[2-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-N,N-diphenylaniline

C58H37N5S — CID 164829306

IUPAC4-[2-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3nc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)nc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C58H37N5S/c1-3-17-40(18-4-1)61(41-19-5-2-6-20-41)42-33-31-38(32-34-42)55-57-56(49-25-11-16-30-54(49)64-57)60-58(59-55)39-35-43(62-50-26-12-7-21-45(50)46-22-8-13-27-51(46)62)37-44(36-39)63-52-28-14-9-23-47(52)48-24-10-15-29-53(48)63/h1-37H
InChIKeyDJETVQAGJHGXBY-UHFFFAOYSA-N
MW836.04 g/mol
LogP15.84
Rot. Bonds7

About 4-[2-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-N,N-diphenylaniline

4-[2-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-N,N-diphenylaniline (PubChem CID 164829306) has the molecular formula C58H37N5S and a molecular weight of 836.04 g/mol. Its IUPAC name is 4-[2-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-N,N-diphenylaniline
PubChem CID164829306
Molecular FormulaC58H37N5S
Molecular Weight836.04 g/mol
Exact Mass835.28
IUPAC Name4-[2-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3nc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)nc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C58H37N5S/c1-3-17-40(18-4-1)61(41-19-5-2-6-20-41)42-33-31-38(32-34-42)55-57-56(49-25-11-16-30-54(49)64-57)60-58(59-55)39-35-43(62-50-26-12-7-21-45(50)46-22-8-13-27-51(46)62)37-44(36-39)63-52-28-14-9-23-47(52)48-24-10-15-29-53(48)63/h1-37H
InChIKeyDJETVQAGJHGXBY-UHFFFAOYSA-N
XLogP15.84
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.04
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
4-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
2-(3-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 144884626
2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163953353
2-(3-carbazol-9-ylphenyl)-4-[3-(8-phenylnaphthalen-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177283104
8-(3-carbazol-9-ylcarbazol-9-yl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146606246
2-(9-phenylcarbazol-3-yl)-4-[4-[3-[9-[4-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]carbazol-4-yl]carbazol-9-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 138493475
2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142550977
12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333843
2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 164707512
2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232323
12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 130333800

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-N,N-diphenylaniline (CID 164829306) is 4-[2-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3nc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)nc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 4-[2-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-N,N-diphenylaniline?
The InChIKey is DJETVQAGJHGXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N5S/c1-3-17-40(18-4-1)61(41-19-5-2-6-20-41)42-33-31-38(32-34-42)55-57-56(49-25-11-16-30-54(49)64-57)60-58(59-55)39-35-43(62-50-26-12-7-21-45(50)46-22-8-13-27-51(46)62)37-44(36-39)63-52-28-14-9-23-47(52)48-24-10-15-29-53(48)63/h1-37H.
What are the key properties of 4-[2-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-N,N-diphenylaniline?
4-[2-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-N,N-diphenylaniline has a molecular weight of 836.04 g/mol, XLogP of 15.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-N,N-diphenylaniline is sourced from PubChem (CID 164829306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).