2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole

C52H35N3S — CID 122591922

IUPAC2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole
SMILESC1=CC(c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c6ccccc6n(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)c5c4)cc3)n2)=CCC1
InChIInChI=1S/C52H35N3S/c1-3-12-36(13-4-1)46-33-47(37-14-5-2-6-15-37)54-52(53-46)38-24-22-34(23-25-38)39-28-31-43-42-16-7-9-20-48(42)55(49(43)32-39)40-29-26-35(27-30-40)41-18-11-19-45-44-17-8-10-21-50(44)56-51(41)45/h1,3-5,7-33H,2,6H2
InChIKeyPAKHNSARJKAWPL-UHFFFAOYSA-N
MW733.94 g/mol
LogP14.34
Rot. Bonds6

About 2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole

2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole (PubChem CID 122591922) has the molecular formula C52H35N3S and a molecular weight of 733.94 g/mol. Its IUPAC name is 2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole.

Molecular Properties

Compound Name2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole
PubChem CID122591922
Molecular FormulaC52H35N3S
Molecular Weight733.94 g/mol
Exact Mass733.26
IUPAC Name2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole
SMILESC1=CC(c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c6ccccc6n(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)c5c4)cc3)n2)=CCC1
InChIInChI=1S/C52H35N3S/c1-3-12-36(13-4-1)46-33-47(37-14-5-2-6-15-37)54-52(53-46)38-24-22-34(23-25-38)39-28-31-43-42-16-7-9-20-48(42)55(49(43)32-39)40-29-26-35(27-30-40)41-18-11-19-45-44-17-8-10-21-50(44)56-51(41)45/h1,3-5,7-33H,2,6H2
InChIKeyPAKHNSARJKAWPL-UHFFFAOYSA-N
XLogP14.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.94
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane
CID 145094277
9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 137381386
9-[3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]carbazole
CID 145094247
9-[4-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 145283567
9-[3-[8-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 137381788
5-(4-dibenzothiophen-4-ylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)indolo[3,2-b]carbazole
CID 130417437
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-(4-phenylphenyl)carbazole
CID 154601872
2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 118507640
2-dibenzothiophen-4-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)phenyl]carbazole
CID 163810171
9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]-2-phenylcarbazole
CID 172500015
2-dibenzothiophen-4-yl-9-[3-phenyl-4-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole;2-dibenzothiophen-4-yl-9-[3-phenyl-4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 164957839
9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole
CID 67950891

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole?
The IUPAC name of 2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole (CID 122591922) is 2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole.
What is the SMILES notation for 2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole?
The canonical SMILES for 2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole is C1=CC(c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c6ccccc6n(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)c5c4)cc3)n2)=CCC1.
What is the InChIKey of 2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole?
The InChIKey is PAKHNSARJKAWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3S/c1-3-12-36(13-4-1)46-33-47(37-14-5-2-6-15-37)54-52(53-46)38-24-22-34(23-25-38)39-28-31-43-42-16-7-9-20-48(42)55(49(43)32-39)40-29-26-35(27-30-40)41-18-11-19-45-44-17-8-10-21-50(44)56-51(41)45/h1,3-5,7-33H,2,6H2.
What are the key properties of 2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole?
2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole has a molecular weight of 733.94 g/mol, XLogP of 14.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole is sourced from PubChem (CID 122591922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).