9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole

C46H27N3OS — CID 163852229

IUPAC9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)oc3ccccc34)nc(-n3c4ccccc4c4cccc(-c5cccc6c5sc5ccccc56)c43)n2)cc1
InChIInChI=1S/C46H27N3OS/c1-2-12-28(13-3-1)38-27-39(29-24-25-32-31-15-5-8-22-41(31)50-42(32)26-29)48-46(47-38)49-40-21-7-4-14-30(40)34-17-10-18-35(44(34)49)37-20-11-19-36-33-16-6-9-23-43(33)51-45(36)37/h1-27H
InChIKeyOVILZEBBGJISDC-UHFFFAOYSA-N
MW669.81 g/mol
LogP12.84
Rot. Bonds4

About 9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole

9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole (PubChem CID 163852229) has the molecular formula C46H27N3OS and a molecular weight of 669.81 g/mol. Its IUPAC name is 9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole.

Molecular Properties

Compound Name9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole
PubChem CID163852229
Molecular FormulaC46H27N3OS
Molecular Weight669.81 g/mol
Exact Mass669.19
IUPAC Name9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)oc3ccccc34)nc(-n3c4ccccc4c4cccc(-c5cccc6c5sc5ccccc56)c43)n2)cc1
InChIInChI=1S/C46H27N3OS/c1-2-12-28(13-3-1)38-27-39(29-24-25-32-31-15-5-8-22-41(31)50-42(32)26-29)48-46(47-38)49-40-21-7-4-14-30(40)34-17-10-18-35(44(34)49)37-20-11-19-36-33-16-6-9-23-43(33)51-45(36)37/h1-27H
InChIKeyOVILZEBBGJISDC-UHFFFAOYSA-N
XLogP12.84
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.81
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole
CID 118154247
9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole
CID 118154242
9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-1-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylcarbazole
CID 142568485
1-(4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 170534650
12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 146395791
9-[4-carbazol-9-yl-6-(1-dibenzothiophen-4-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]-1-dibenzothiophen-4-ylcarbazole
CID 163980013
12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 90085630
9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole
CID 163483112
3-(3-dibenzofuran-2-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;3-(3-dibenzofuran-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;3-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole
CID 161059365
11-[2-dibenzothiophen-4-yl-6-(4-phenylphenyl)-4-pyridinyl]-[1]benzofuro[3,2-b]carbazole
CID 118154269
9-[4-(9-dibenzofuran-3-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155357989
5-(4-dibenzothiophen-4-ylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)indolo[3,2-b]carbazole
CID 130417437

Frequently Asked Questions

What is the IUPAC name of 9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole?
The IUPAC name of 9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole (CID 163852229) is 9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole.
What is the SMILES notation for 9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole?
The canonical SMILES for 9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole is c1ccc(-c2cc(-c3ccc4c(c3)oc3ccccc34)nc(-n3c4ccccc4c4cccc(-c5cccc6c5sc5ccccc56)c43)n2)cc1.
What is the InChIKey of 9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole?
The InChIKey is OVILZEBBGJISDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3OS/c1-2-12-28(13-3-1)38-27-39(29-24-25-32-31-15-5-8-22-41(31)50-42(32)26-29)48-46(47-38)49-40-21-7-4-14-30(40)34-17-10-18-35(44(34)49)37-20-11-19-36-33-16-6-9-23-43(33)51-45(36)37/h1-27H.
What are the key properties of 9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole?
9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole has a molecular weight of 669.81 g/mol, XLogP of 12.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole is sourced from PubChem (CID 163852229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).