3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline

C58H40N4 — CID 118506889

IUPAC3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc2)cc1
InChIInChI=1S/C58H40N4/c1-5-16-41(17-6-1)43-28-33-49(34-29-43)61(50-35-30-44(31-36-50)42-18-7-2-8-19-42)51-25-15-24-47(38-51)48-32-37-57-53(39-48)52-26-13-14-27-56(52)62(57)58-59-54(45-20-9-3-10-21-45)40-55(60-58)46-22-11-4-12-23-46/h1-40H
InChIKeyIKOJNGKFTPCDPK-UHFFFAOYSA-N
MW792.99 g/mol
LogP15.38
Rot. Bonds9

About 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline

3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline (PubChem CID 118506889) has the molecular formula C58H40N4 and a molecular weight of 792.99 g/mol. Its IUPAC name is 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline
PubChem CID118506889
Molecular FormulaC58H40N4
Molecular Weight792.99 g/mol
Exact Mass792.33
IUPAC Name3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc2)cc1
InChIInChI=1S/C58H40N4/c1-5-16-41(17-6-1)43-28-33-49(34-29-43)61(50-35-30-44(31-36-50)42-18-7-2-8-19-42)51-25-15-24-47(38-51)48-32-37-57-53(39-48)52-26-13-14-27-56(52)62(57)58-59-54(45-20-9-3-10-21-45)40-55(60-58)46-22-11-4-12-23-46/h1-40H
InChIKeyIKOJNGKFTPCDPK-UHFFFAOYSA-N
XLogP15.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.99
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-N-phenyl-3-(9-phenylcarbazol-3-yl)aniline;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-phenylcarbazole;3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 157474914
7-(4,6-diphenylpyrimidin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazol-10-amine
CID 122461099
9-(4,6-diphenylpyrimidin-2-yl)-3,6-bis(3-phenylphenyl)carbazole
CID 123639414
N,N-bis(4-phenylphenyl)-3-(9-pyrimidin-2-ylcarbazol-3-yl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-(6-phenyl-9-pyrimidin-2-ylcarbazol-3-yl)phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-(9-pyrimidin-2-ylcarbazol-2-yl)phenyl]aniline
CID 157152795
9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 135252863
N-[4-[4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-(4-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]aniline
CID 121312772
3-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 161050252
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole
CID 88559195
3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 90182891
9-[4-(2,5-diphenylphenyl)-6-[3-(N-phenylanilino)carbazol-9-yl]-1,3,5-triazin-2-yl]-N,N-diphenylcarbazol-3-amine
CID 134236546

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline?
The IUPAC name of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline (CID 118506889) is 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline.
What is the SMILES notation for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline?
The canonical SMILES for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc2)cc1.
What is the InChIKey of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline?
The InChIKey is IKOJNGKFTPCDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N4/c1-5-16-41(17-6-1)43-28-33-49(34-29-43)61(50-35-30-44(31-36-50)42-18-7-2-8-19-42)51-25-15-24-47(38-51)48-32-37-57-53(39-48)52-26-13-14-27-56(52)62(57)58-59-54(45-20-9-3-10-21-45)40-55(60-58)46-22-11-4-12-23-46/h1-40H.
What are the key properties of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline?
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline has a molecular weight of 792.99 g/mol, XLogP of 15.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 118506889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).