1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran

C48H28O — CID 155454341

IUPAC1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran
SMILESc1ccc(-c2ccc3ccc4cccc5ccc2c3c45)c(-c2c3ccccc3c(-c3cccc4oc5ccccc5c34)c3ccccc23)c1
InChIInChI=1S/C48H28O/c1-2-14-34(32(13-1)33-27-25-31-24-23-29-11-9-12-30-26-28-39(33)45(31)44(29)30)46-35-15-3-5-17-37(35)47(38-18-6-4-16-36(38)46)41-20-10-22-43-48(41)40-19-7-8-21-42(40)49-43/h1-28H
InChIKeyRDBRPNJLSFXTIX-UHFFFAOYSA-N
MW620.75 g/mol
LogP13.79
Rot. Bonds3

About 1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran

1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 155454341) has the molecular formula C48H28O and a molecular weight of 620.75 g/mol. Its IUPAC name is 1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran
PubChem CID155454341
Molecular FormulaC48H28O
Molecular Weight620.75 g/mol
Exact Mass620.21
IUPAC Name1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran
SMILESc1ccc(-c2ccc3ccc4cccc5ccc2c3c45)c(-c2c3ccccc3c(-c3cccc4oc5ccccc5c34)c3ccccc23)c1
InChIInChI=1S/C48H28O/c1-2-14-34(32(13-1)33-27-25-31-24-23-29-11-9-12-30-26-28-39(33)45(31)44(29)30)46-35-15-3-5-17-37(35)47(38-18-6-4-16-36(38)46)41-20-10-22-43-48(41)40-19-7-8-21-42(40)49-43/h1-28H
InChIKeyRDBRPNJLSFXTIX-UHFFFAOYSA-N
XLogP13.79
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-[4-(10-dibenzofuran-1-ylanthracen-9-yl)naphthalen-1-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712329
13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 145350843
4-(4-dibenzofuran-1-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939967
4-(10-phenanthren-4-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177265069
7-(6-dibenzofuran-1-ylpyren-1-yl)naphthalene-1,2,3,4,5,6,8-heptol
CID 170244051
1-[2-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]pyrene
CID 164706329
1-[2-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 176862831
1-(10-benzo[e][1]benzofuran-1-ylanthracen-9-yl)dibenzofuran
CID 174306507
1-[10-[7-[8-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran
CID 170448028
4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177265087
4-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
CID 122415609
2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran
CID 170658120

Frequently Asked Questions

What is the IUPAC name of 1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran (CID 155454341) is 1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran is c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)c(-c2c3ccccc3c(-c3cccc4oc5ccccc5c34)c3ccccc23)c1.
What is the InChIKey of 1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran?
The InChIKey is RDBRPNJLSFXTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O/c1-2-14-34(32(13-1)33-27-25-31-24-23-29-11-9-12-30-26-28-39(33)45(31)44(29)30)46-35-15-3-5-17-37(35)47(38-18-6-4-16-36(38)46)41-20-10-22-43-48(41)40-19-7-8-21-42(40)49-43/h1-28H.
What are the key properties of 1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran?
1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 620.75 g/mol, XLogP of 13.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 155454341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).