11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole

C46H27N3OS — CID 118154247

IUPAC11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)n3)cc2)cc1
InChIInChI=1S/C46H27N3OS/c1-2-11-28(12-3-1)29-21-23-30(24-22-29)38-27-39(35-17-10-16-34-33-15-6-9-20-44(33)51-45(34)35)48-46(47-38)49-40-18-7-4-13-31(40)36-26-43-37(25-41(36)49)32-14-5-8-19-42(32)50-43/h1-27H
InChIKeySBLHIAQXQYIHLX-UHFFFAOYSA-N
MW669.81 g/mol
LogP12.84
Rot. Bonds4

About 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole

11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole (PubChem CID 118154247) has the molecular formula C46H27N3OS and a molecular weight of 669.81 g/mol. Its IUPAC name is 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

Compound Name11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole
PubChem CID118154247
Molecular FormulaC46H27N3OS
Molecular Weight669.81 g/mol
Exact Mass669.19
IUPAC Name11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)n3)cc2)cc1
InChIInChI=1S/C46H27N3OS/c1-2-11-28(12-3-1)29-21-23-30(24-22-29)38-27-39(35-17-10-16-34-33-15-6-9-20-44(33)51-45(34)35)48-46(47-38)49-40-18-7-4-13-31(40)36-26-43-37(25-41(36)49)32-14-5-8-19-42(32)50-43/h1-27H
InChIKeySBLHIAQXQYIHLX-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-[2-dibenzothiophen-4-yl-6-(4-phenylphenyl)-4-pyridinyl]-[1]benzofuro[3,2-b]carbazole
CID 118154269
9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole
CID 118154242
9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole
CID 163852229
5-(4-dibenzothiophen-4-ylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)indolo[3,2-b]carbazole
CID 130417437
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
7-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 70851639
11-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole;5-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole;5-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-12,12-dimethylindeno[1,2-c]carbazole;5-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-12-phenylindolo[3,2-c]carbazole
CID 159929210
9-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)-3-phenylcarbazole
CID 130327501
11-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-5-phenylindolo[3,2-b]carbazole;11-(4-dibenzofuran-4-yl-6-phenylpyrimidin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 158593172
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-b]carbazole
CID 129225740
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole;3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole
CID 159294598
11-[2-dibenzofuran-4-yl-6-(4-phenylphenyl)-4-pyridinyl]-[1]benzothiolo[3,2-b]carbazole
CID 118154031

Frequently Asked Questions

What is the IUPAC name of 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole?
The IUPAC name of 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole (CID 118154247) is 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole.
What is the SMILES notation for 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole?
The canonical SMILES for 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole is c1ccc(-c2ccc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)n3)cc2)cc1.
What is the InChIKey of 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole?
The InChIKey is SBLHIAQXQYIHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3OS/c1-2-11-28(12-3-1)29-21-23-30(24-22-29)38-27-39(35-17-10-16-34-33-15-6-9-20-44(33)51-45(34)35)48-46(47-38)49-40-18-7-4-13-31(40)36-26-43-37(25-41(36)49)32-14-5-8-19-42(32)50-43/h1-27H.
What are the key properties of 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole?
11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole 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 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 118154247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).