4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine

C48H28N2O2 — CID 177129890

IUPAC4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5oc6cc(-c7cc8ccccc8c8ccccc78)ccc6c45)c4oc5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C48H28N2O2/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)48-49-45-38-17-8-9-19-41(38)52-47(45)46(50-48)39-18-10-20-42-44(39)37-26-25-33(28-43(37)51-42)40-27-32-13-4-5-14-34(32)35-15-6-7-16-36(35)40/h1-28H
InChIKeyGKFORJALYNTJLY-UHFFFAOYSA-N
MW664.76 g/mol
LogP13.25
Rot. Bonds4

About 4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine

4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 177129890) has the molecular formula C48H28N2O2 and a molecular weight of 664.76 g/mol. Its IUPAC name is 4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID177129890
Molecular FormulaC48H28N2O2
Molecular Weight664.76 g/mol
Exact Mass664.22
IUPAC Name4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5oc6cc(-c7cc8ccccc8c8ccccc78)ccc6c45)c4oc5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C48H28N2O2/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)48-49-45-38-17-8-9-19-41(38)52-47(45)46(50-48)39-18-10-20-42-44(39)37-26-25-33(28-43(37)51-42)40-27-32-13-4-5-14-34(32)35-15-6-7-16-36(35)40/h1-28H
InChIKeyGKFORJALYNTJLY-UHFFFAOYSA-N
XLogP13.25
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-naphthalen-2-ylphenyl)-4-[7-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 177129892
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-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 177129928
2-(9-phenanthren-9-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 147818136
2-phenyl-4-[6-(6-phenylnaphthalen-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 170092573
2-dibenzofuran-2-yl-4-(7-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166741837
2-[3-(3-fluoranthen-3-ylphenyl)phenyl]-7-[10-[3-[3-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenanthren-4-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 123240933
2-naphthalen-2-yl-4-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 170092567
2-(2-phenylphenyl)-4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 123431759
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
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
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

Frequently Asked Questions

What is the IUPAC name of 4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 177129890) is 4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cccc5oc6cc(-c7cc8ccccc8c8ccccc78)ccc6c45)c4oc5ccccc5c4n3)cc2)cc1.
What is the InChIKey of 4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is GKFORJALYNTJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2O2/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)48-49-45-38-17-8-9-19-41(38)52-47(45)46(50-48)39-18-10-20-42-44(39)37-26-25-33(28-43(37)51-42)40-27-32-13-4-5-14-34(32)35-15-6-7-16-36(35)40/h1-28H.
What are the key properties of 4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 664.76 g/mol, XLogP of 13.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 177129890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).