9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole

C46H32N4 — CID 163606188

IUPAC9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
SMILESC1=CC2c3ccccc3N(c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cccc3-n3c4ccccc4c4ccccc43)C2C=C1
InChIInChI=1S/C46H32N4/c1-3-16-31(17-4-1)38-30-39(48-46(47-38)32-18-5-2-6-19-32)37-24-15-29-44(49-40-25-11-7-20-33(40)34-21-8-12-26-41(34)49)45(37)50-42-27-13-9-22-35(42)36-23-10-14-28-43(36)50/h1-30,35,42H
InChIKeyHBZXEQXTTCVEHX-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.30
Rot. Bonds5

About 9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole

9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole (PubChem CID 163606188) has the molecular formula C46H32N4 and a molecular weight of 640.79 g/mol. Its IUPAC name is 9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
PubChem CID163606188
Molecular FormulaC46H32N4
Molecular Weight640.79 g/mol
Exact Mass640.26
IUPAC Name9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
SMILESC1=CC2c3ccccc3N(c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cccc3-n3c4ccccc4c4ccccc43)C2C=C1
InChIInChI=1S/C46H32N4/c1-3-16-31(17-4-1)38-30-39(48-46(47-38)32-18-5-2-6-19-32)37-24-15-29-44(49-40-25-11-7-20-33(40)34-21-8-12-26-41(34)49)45(37)50-42-27-13-9-22-35(42)36-23-10-14-28-43(36)50/h1-30,35,42H
InChIKeyHBZXEQXTTCVEHX-UHFFFAOYSA-N
XLogP11.30
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4a,9a-dihydrocarbazol-9-yl)-9-[3-[4-[3-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 134187059
9-[2-[6-[11-[6-(2-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 165151694
5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134292770
9-[2-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole
CID 166918873
11-(2-phenylphenyl)-12-[4-phenyl-6-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole
CID 170392649
9-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 146530782
1-[4-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-3-phenylbenzo[f]quinoline
CID 166796406
9-[2-[6-(2-carbazol-9-yl-3-phenylphenyl)-2-phenylpyrimidin-4-yl]-3-phenylphenyl]carbazole
CID 138606135
5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
CID 167280974
9-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole
CID 170086538
9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-yl-2,4,6-trimethylphenyl]carbazole
CID 129145906
9-[4-[4-[6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]carbazole
CID 154603932

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole?
The IUPAC name of 9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole (CID 163606188) is 9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole.
What is the SMILES notation for 9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole?
The canonical SMILES for 9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole is C1=CC2c3ccccc3N(c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cccc3-n3c4ccccc4c4ccccc43)C2C=C1.
What is the InChIKey of 9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole?
The InChIKey is HBZXEQXTTCVEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4/c1-3-16-31(17-4-1)38-30-39(48-46(47-38)32-18-5-2-6-19-32)37-24-15-29-44(49-40-25-11-7-20-33(40)34-21-8-12-26-41(34)49)45(37)50-42-27-13-9-22-35(42)36-23-10-14-28-43(36)50/h1-30,35,42H.
What are the key properties of 9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole?
9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole has a molecular weight of 640.79 g/mol, XLogP of 11.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole is sourced from PubChem (CID 163606188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).