2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran

C56H32O — CID 169303206

IUPAC2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
SMILESc1cc(-c2c(-c3ccc4oc5ccccc5c4c3)cccc2-c2ccc3ccc4cccc5ccc2c3c45)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C56H32O/c1-2-16-50-45(13-1)49-32-40(25-30-51(49)57-50)43-14-6-15-46(44-27-22-38-20-18-34-8-4-10-36-24-29-48(44)56(38)53(34)36)54(43)41-12-5-11-39(31-41)42-26-21-37-19-17-33-7-3-9-35-23-28-47(42)55(37)52(33)35/h1-32H
InChIKeyOLCFFBVMCREQSS-UHFFFAOYSA-N
MW720.87 g/mol
LogP16.05
Rot. Bonds4

About 2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran

2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran (PubChem CID 169303206) has the molecular formula C56H32O and a molecular weight of 720.87 g/mol. Its IUPAC name is 2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran.

Molecular Properties

Compound Name2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
PubChem CID169303206
Molecular FormulaC56H32O
Molecular Weight720.87 g/mol
Exact Mass720.25
IUPAC Name2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
SMILESc1cc(-c2c(-c3ccc4oc5ccccc5c4c3)cccc2-c2ccc3ccc4cccc5ccc2c3c45)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C56H32O/c1-2-16-50-45(13-1)49-32-40(25-30-51(49)57-50)43-14-6-15-46(44-27-22-38-20-18-34-8-4-10-36-24-29-48(44)56(38)53(34)36)54(43)41-12-5-11-39(31-41)42-26-21-37-19-17-33-7-3-9-35-23-28-47(42)55(37)52(33)35/h1-32H
InChIKeyOLCFFBVMCREQSS-UHFFFAOYSA-N
XLogP16.05
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 516.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran;1-[3-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 158099931
2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 169303139
1-phenyl-8-pyren-1-yldibenzofuran
CID 170658138
5-[6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyren-1-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 155008997
2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556407
2-[4-[6-(4-methylphenyl)pyren-1-yl]phenyl]dibenzofuran;3-[2-[6-(4-methylphenyl)pyren-1-yl]phenyl]dibenzofuran;3-[3-[6-(4-methylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 159977483
2-pyren-1-yl-6-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556403
2-[6-dibenzofuran-2-yl-9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]dibenzofuran
CID 143914037
4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 58273516
8-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 139341196
7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 170939838
1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;2-(10-phenylanthracen-9-yl)dibenzofuran
CID 158196418

Frequently Asked Questions

What is the IUPAC name of 2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran?
The IUPAC name of 2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran (CID 169303206) is 2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran.
What is the SMILES notation for 2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran?
The canonical SMILES for 2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran is c1cc(-c2c(-c3ccc4oc5ccccc5c4c3)cccc2-c2ccc3ccc4cccc5ccc2c3c45)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of 2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran?
The InChIKey is OLCFFBVMCREQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32O/c1-2-16-50-45(13-1)49-32-40(25-30-51(49)57-50)43-14-6-15-46(44-27-22-38-20-18-34-8-4-10-36-24-29-48(44)56(38)53(34)36)54(43)41-12-5-11-39(31-41)42-26-21-37-19-17-33-7-3-9-35-23-28-47(42)55(37)52(33)35/h1-32H.
What are the key properties of 2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran?
2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran has a molecular weight of 720.87 g/mol, XLogP of 16.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran is sourced from PubChem (CID 169303206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).