4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine

C50H28N2O2S — CID 170183433

IUPAC4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3ccc4c(c3)-c3cccc5c(-c6nc(-c7ccc8oc9ccccc9c8c7)c7oc8ccccc8c7n6)ccc(c35)S4)c2)cc1
InChIInChI=1S/C50H28N2O2S/c1-2-10-29(11-3-1)30-12-8-13-31(26-30)32-21-24-44-40(27-32)36-17-9-16-35-37(22-25-45(55-44)46(35)36)50-51-47(49-48(52-50)38-15-5-7-19-42(38)54-49)33-20-23-43-39(28-33)34-14-4-6-18-41(34)53-43/h1-28H
InChIKeyACDMOXXVRAYGBZ-UHFFFAOYSA-N
MW720.85 g/mol
LogP14.23
Rot. Bonds4

About 4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine

4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 170183433) has the molecular formula C50H28N2O2S and a molecular weight of 720.85 g/mol. Its IUPAC name is 4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID170183433
Molecular FormulaC50H28N2O2S
Molecular Weight720.85 g/mol
Exact Mass720.19
IUPAC Name4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3ccc4c(c3)-c3cccc5c(-c6nc(-c7ccc8oc9ccccc9c8c7)c7oc8ccccc8c7n6)ccc(c35)S4)c2)cc1
InChIInChI=1S/C50H28N2O2S/c1-2-10-29(11-3-1)30-12-8-13-31(26-30)32-21-24-44-40(27-32)36-17-9-16-35-37(22-25-45(55-44)46(35)36)50-51-47(49-48(52-50)38-15-5-7-19-42(38)54-49)33-20-23-43-39(28-33)34-14-4-6-18-41(34)53-43/h1-28H
InChIKeyACDMOXXVRAYGBZ-UHFFFAOYSA-N
XLogP14.23
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.85
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

2-[4-(3-dibenzofuran-2-ylphenyl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146647718
4-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 154978435
2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran
CID 177297853
2-[3-(3,5-diphenylphenyl)phenyl]-4-[3-[3-phenyl-5-[3-[4-[3-[4-[3-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 123166635
2-(3-phenylphenyl)-4-[2-[2-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489845
2-(4-phenylphenyl)-4-[3-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489746
4-(4-phenylphenyl)-2-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 118229247
2-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 118229286
4-(3-phenylphenyl)-2-[4-[4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489637
2-(3-phenylphenyl)-4-[4-[2-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489686
2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397718
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 155049988

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 170183433) is 4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3ccc4c(c3)-c3cccc5c(-c6nc(-c7ccc8oc9ccccc9c8c7)c7oc8ccccc8c7n6)ccc(c35)S4)c2)cc1.
What is the InChIKey of 4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is ACDMOXXVRAYGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2O2S/c1-2-10-29(11-3-1)30-12-8-13-31(26-30)32-21-24-44-40(27-32)36-17-9-16-35-37(22-25-45(55-44)46(35)36)50-51-47(49-48(52-50)38-15-5-7-19-42(38)54-49)33-20-23-43-39(28-33)34-14-4-6-18-41(34)53-43/h1-28H.
What are the key properties of 4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine?
4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 720.85 g/mol, XLogP of 14.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-2-yl-2-[4-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 170183433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).