7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine

C40H22N2O2 — CID 171051353

IUPAC7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c3oc4cc(-c5ccc6c(c5)c5cccc7oc8cccc6c8c75)ccc4c3n2)cc1
InChIInChI=1S/C40H22N2O2/c1-3-9-23(10-4-1)37-39-38(42-40(41-37)24-11-5-2-6-12-24)30-20-18-26(22-34(30)44-39)25-17-19-27-28-13-7-15-32-35(28)36-29(31(27)21-25)14-8-16-33(36)43-32/h1-22H
InChIKeyKRWKMIXVWTUXBA-UHFFFAOYSA-N
MW562.63 g/mol
LogP11.02
Rot. Bonds3

About 7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine

7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 171051353) has the molecular formula C40H22N2O2 and a molecular weight of 562.63 g/mol. Its IUPAC name is 7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID171051353
Molecular FormulaC40H22N2O2
Molecular Weight562.63 g/mol
Exact Mass562.17
IUPAC Name7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c3oc4cc(-c5ccc6c(c5)c5cccc7oc8cccc6c8c75)ccc4c3n2)cc1
InChIInChI=1S/C40H22N2O2/c1-3-9-23(10-4-1)37-39-38(42-40(41-37)24-11-5-2-6-12-24)30-20-18-26(22-34(30)44-39)25-17-19-27-28-13-7-15-32-35(28)36-29(31(27)21-25)14-8-16-33(36)43-32/h1-22H
InChIKeyKRWKMIXVWTUXBA-UHFFFAOYSA-N
XLogP11.02
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397380
2-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 171051399
2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397718
2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 170397386
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
4-phenyl-2-[3-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 171051447
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
4-phenyl-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397399
4-(4-phenylphenyl)-2-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 118229247
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-[4-(3-dibenzofuran-2-ylphenyl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146647718
2-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 158921700

Frequently Asked Questions

What is the IUPAC name of 7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine (CID 171051353) is 7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)c3oc4cc(-c5ccc6c(c5)c5cccc7oc8cccc6c8c75)ccc4c3n2)cc1.
What is the InChIKey of 7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is KRWKMIXVWTUXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2O2/c1-3-9-23(10-4-1)37-39-38(42-40(41-37)24-11-5-2-6-12-24)30-20-18-26(22-34(30)44-39)25-17-19-27-28-13-7-15-32-35(28)36-29(31(27)21-25)14-8-16-33(36)43-32/h1-22H.
What are the key properties of 7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 562.63 g/mol, XLogP of 11.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 171051353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).