4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline

C46H32N4 — CID 118506873

IUPAC4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc43)n2)cc1
InChIInChI=1S/C46H32N4/c1-5-15-34(16-6-1)42-32-43(35-17-7-2-8-18-35)48-46(47-42)50-44-24-14-13-23-40(44)41-31-36(27-30-45(41)50)33-25-28-39(29-26-33)49(37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-32H
InChIKeyQSSKEQFFYXBHNF-UHFFFAOYSA-N
MW640.79 g/mol
LogP12.04
Rot. Bonds7

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

4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline (PubChem CID 118506873) has the molecular formula C46H32N4 and a molecular weight of 640.79 g/mol. Its IUPAC name is 4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline
PubChem CID118506873
Molecular FormulaC46H32N4
Molecular Weight640.79 g/mol
Exact Mass640.26
IUPAC Name4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc43)n2)cc1
InChIInChI=1S/C46H32N4/c1-5-15-34(16-6-1)42-32-43(35-17-7-2-8-18-35)48-46(47-42)50-44-24-14-13-23-40(44)41-31-36(27-30-45(41)50)33-25-28-39(29-26-33)49(37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-32H
InChIKeyQSSKEQFFYXBHNF-UHFFFAOYSA-N
XLogP12.04
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-bis(4-phenylphenyl)aniline
CID 118506889
5-(4,6-diphenylpyrimidin-2-yl)-7-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)indolo[2,3-b]carbazol-3-amine
CID 122461290
9-(4,6-diphenylpyrimidin-2-yl)-3,6-bis(3-phenylphenyl)carbazole
CID 123639414
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
2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511118
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]-N,N-diphenylaniline
CID 163848012
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole
CID 88559195
3,6-bis(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;N,N-diphenyl-4-[6-[4-(N-phenylanilino)phenyl]-9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 158023150
N-[4-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(9-pyrimidin-2-ylcarbazol-3-yl)phenyl]phenyl]aniline
CID 158952641
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
9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 135252863
10-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517558

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline (CID 118506873) is 4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc43)n2)cc1.
What is the InChIKey of 4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline?
The InChIKey is QSSKEQFFYXBHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4/c1-5-15-34(16-6-1)42-32-43(35-17-7-2-8-18-35)48-46(47-42)50-44-24-14-13-23-40(44)41-31-36(27-30-45(41)50)33-25-28-39(29-26-33)49(37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-32H.
What are the key properties of 4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline?
4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline has a molecular weight of 640.79 g/mol, XLogP of 12.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline is sourced from PubChem (CID 118506873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).