4-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine

C50H28N2O2 — CID 177129928

IUPAC4-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3ccc4c(c3)oc3cccc(-c5nc(-c6ccc7c(ccc8c9ccccc9ccc78)c6)c6oc7ccccc7c6n5)c34)ccc2c1
InChIInChI=1S/C50H28N2O2/c1-2-10-31-26-32(17-16-29(31)8-1)33-19-25-40-45(28-33)53-44-15-7-13-42(46(40)44)50-51-47(49-48(52-50)41-12-5-6-14-43(41)54-49)35-21-22-37-34(27-35)20-24-38-36-11-4-3-9-30(36)18-23-39(37)38/h1-28H
InChIKeyZHDKCEPSRBLVOO-UHFFFAOYSA-N
MW688.79 g/mol
LogP13.89
Rot. Bonds3

About 4-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine

4-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 177129928) has the molecular formula C50H28N2O2 and a molecular weight of 688.79 g/mol. Its IUPAC name is 4-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID177129928
Molecular FormulaC50H28N2O2
Molecular Weight688.79 g/mol
Exact Mass688.22
IUPAC Name4-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3ccc4c(c3)oc3cccc(-c5nc(-c6ccc7c(ccc8c9ccccc9ccc78)c6)c6oc7ccccc7c6n5)c34)ccc2c1
InChIInChI=1S/C50H28N2O2/c1-2-10-31-26-32(17-16-29(31)8-1)33-19-25-40-45(28-33)53-44-15-7-13-42(46(40)44)50-51-47(49-48(52-50)41-12-5-6-14-43(41)54-49)35-21-22-37-34(27-35)20-24-38-36-11-4-3-9-30(36)18-23-39(37)38/h1-28H
InChIKeyZHDKCEPSRBLVOO-UHFFFAOYSA-N
XLogP13.89
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 513.89
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-carbazol-9-ylphenyl)-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 170092434
2-naphthalen-2-yl-4-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-2-yl-1,3,5-triazine
CID 166742467
2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 170092712
2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(6-phenylnaphthalen-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 170092511
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-naphthalen-2-yl-2-[4-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 170092498
4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 177129890
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(7-naphtho[1,2-b][1]benzofuran-6-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166740982
2-(7-naphthalen-2-yldibenzofuran-1-yl)-4-naphtho[3,2-b][1]benzofuran-8-yl-6-phenanthren-2-yl-1,3,5-triazine
CID 174198624
2-naphthalen-1-yl-4-naphthalen-2-yl-6-(7-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 176616874
4-naphthalen-2-yl-2-(1-phenyldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 174328262

Frequently Asked Questions

What is the IUPAC name of 4-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 177129928) is 4-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2cc(-c3ccc4c(c3)oc3cccc(-c5nc(-c6ccc7c(ccc8c9ccccc9ccc78)c6)c6oc7ccccc7c6n5)c34)ccc2c1.
What is the InChIKey of 4-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is ZHDKCEPSRBLVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2O2/c1-2-10-31-26-32(17-16-29(31)8-1)33-19-25-40-45(28-33)53-44-15-7-13-42(46(40)44)50-51-47(49-48(52-50)41-12-5-6-14-43(41)54-49)35-21-22-37-34(27-35)20-24-38-36-11-4-3-9-30(36)18-23-39(37)38/h1-28H.
What are the key properties of 4-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 688.79 g/mol, XLogP of 13.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chrysen-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 177129928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).