4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine

C46H27N3OS — CID 134399088

IUPAC4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)c3oc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c3n2)cc1
InChIInChI=1S/C46H27N3OS/c1-3-11-28(12-4-1)46-47-43(31-21-24-42-36(27-31)34-16-8-10-18-41(34)51-42)45-44(48-46)37-26-30(20-23-40(37)50-45)29-19-22-39-35(25-29)33-15-7-9-17-38(33)49(39)32-13-5-2-6-14-32/h1-27H
InChIKeyHKKNNDJTVTZRTP-UHFFFAOYSA-N
MW669.81 g/mol
LogP12.84
Rot. Bonds4

About 4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine

4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 134399088) has the molecular formula C46H27N3OS and a molecular weight of 669.81 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID134399088
Molecular FormulaC46H27N3OS
Molecular Weight669.81 g/mol
Exact Mass669.19
IUPAC Name4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)c3oc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c3n2)cc1
InChIInChI=1S/C46H27N3OS/c1-3-11-28(12-4-1)46-47-43(31-21-24-42-36(27-31)34-16-8-10-18-41(34)51-42)45-44(48-46)37-26-30(20-23-40(37)50-45)29-19-22-39-35(25-29)33-15-7-9-17-38(33)49(39)32-13-5-2-6-14-32/h1-27H
InChIKeyHKKNNDJTVTZRTP-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

4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130334427
8-(4-carbazol-9-ylphenyl)-2-phenyl-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 146606368
4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 118232398
4,8-diphenyl-2-[8-(9-phenylcarbazol-3-yl)dibenzofuran-3-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 167047673
3-[1-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole
CID 118507596
2-phenyl-8-[3-(9-phenylcarbazol-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 142551150
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163455374
2-phenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 168826463
3-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole
CID 129291947
3-carbazol-9-yl-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole;3-carbazol-9-yl-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole;3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 159267968
9-(4-dibenzothiophen-2-ylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438044
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 90211472

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 134399088) is 4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)c3oc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c3n2)cc1.
What is the InChIKey of 4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is HKKNNDJTVTZRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3OS/c1-3-11-28(12-4-1)46-47-43(31-21-24-42-36(27-31)34-16-8-10-18-41(34)51-42)45-44(48-46)37-26-30(20-23-40(37)50-45)29-19-22-39-35(25-29)33-15-7-9-17-38(33)49(39)32-13-5-2-6-14-32/h1-27H.
What are the key properties of 4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine 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 4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 134399088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).