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

C44H24N2O3 — CID 170182961

IUPAC2-(5-dibenzofuran-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4c5c(cccc35)-c3ccc(-c5cccc6oc7ccccc7c56)cc3O4)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C44H24N2O3/c1-2-10-25(11-3-1)41-43-42(33-13-5-7-18-35(33)49-43)46-44(45-41)31-22-23-37-40-29(15-8-16-30(31)40)28-21-20-26(24-38(28)48-37)27-14-9-19-36-39(27)32-12-4-6-17-34(32)47-36/h1-24H
InChIKeySJZMOALFICXAPT-UHFFFAOYSA-N
MW628.69 g/mol
LogP12.20
Rot. Bonds3

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

2-(5-dibenzofuran-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 170182961) has the molecular formula C44H24N2O3 and a molecular weight of 628.69 g/mol. Its IUPAC name is 2-(5-dibenzofuran-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(5-dibenzofuran-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID170182961
Molecular FormulaC44H24N2O3
Molecular Weight628.69 g/mol
Exact Mass628.18
IUPAC Name2-(5-dibenzofuran-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4c5c(cccc35)-c3ccc(-c5cccc6oc7ccccc7c56)cc3O4)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C44H24N2O3/c1-2-10-25(11-3-1)41-43-42(33-13-5-7-18-35(33)49-43)46-44(45-41)31-22-23-37-40-29(15-8-16-30(31)40)28-21-20-26(24-38(28)48-37)27-14-9-19-36-39(27)32-12-4-6-17-34(32)47-36/h1-24H
InChIKeySJZMOALFICXAPT-UHFFFAOYSA-N
XLogP12.20
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(5-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 170182960
2-(6,18-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 161419292
2-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 176818195
4-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 153309273
2-[4-dibenzothiophen-1-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146648179
4-phenyl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 176818388
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
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146962855
2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine
CID 170183027
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 157376639
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
4-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146952352

Frequently Asked Questions

What is the IUPAC name of 2-(5-dibenzofuran-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(5-dibenzofuran-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 170182961) is 2-(5-dibenzofuran-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(5-dibenzofuran-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(5-dibenzofuran-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4c5c(cccc35)-c3ccc(-c5cccc6oc7ccccc7c56)cc3O4)nc3c2oc2ccccc23)cc1.
What is the InChIKey of 2-(5-dibenzofuran-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is SJZMOALFICXAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N2O3/c1-2-10-25(11-3-1)41-43-42(33-13-5-7-18-35(33)49-43)46-44(45-41)31-22-23-37-40-29(15-8-16-30(31)40)28-21-20-26(24-38(28)48-37)27-14-9-19-36-39(27)32-12-4-6-17-34(32)47-36/h1-24H.
What are the key properties of 2-(5-dibenzofuran-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
2-(5-dibenzofuran-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 628.69 g/mol, XLogP of 12.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-dibenzofuran-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 170182961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).