2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran

C56H32O — CID 169303139

IUPAC2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran
SMILESc1cc2ccc3ccc(-c4ccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)c(-c6ccc7oc8ccccc8c7c6)c5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C56H32O/c1-2-10-51-46(9-1)50-32-42(24-30-52(50)57-51)49-31-41(23-27-45(49)44-26-20-40-18-16-36-6-4-8-38-22-29-48(44)56(40)54(36)38)33-11-13-34(14-12-33)43-25-19-39-17-15-35-5-3-7-37-21-28-47(43)55(39)53(35)37/h1-32H
InChIKeyBCDIVKBLAUEOGD-UHFFFAOYSA-N
MW720.87 g/mol
LogP16.05
Rot. Bonds4

About 2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran

2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran (PubChem CID 169303139) has the molecular formula C56H32O and a molecular weight of 720.87 g/mol. Its IUPAC name is 2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran.

Molecular Properties

Compound Name2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran
PubChem CID169303139
Molecular FormulaC56H32O
Molecular Weight720.87 g/mol
Exact Mass720.25
IUPAC Name2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran
SMILESc1cc2ccc3ccc(-c4ccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)c(-c6ccc7oc8ccccc8c7c6)c5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C56H32O/c1-2-10-51-46(9-1)50-32-42(24-30-52(50)57-51)49-31-41(23-27-45(49)44-26-20-40-18-16-36-6-4-8-38-22-29-48(44)56(40)54(36)38)33-11-13-34(14-12-33)43-25-19-39-17-15-35-5-3-7-37-21-28-47(43)55(39)53(35)37/h1-32H
InChIKeyBCDIVKBLAUEOGD-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-[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-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran;1-[3-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 158099931
2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 169303206
2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556407
2-(4-fluoranthen-3-ylphenyl)dibenzofuran
CID 121287650
1-phenyl-8-pyren-1-yldibenzofuran
CID 170658138
8-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 139341196
2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 170104818
1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;2-(10-phenylanthracen-9-yl)dibenzofuran
CID 158196418
4-(4-pyren-1-ylnaphthalen-1-yl)dibenzofuran;4-(6-pyren-1-ylnaphthalen-2-yl)dibenzofuran;4-[3-(4-pyren-1-ylphenyl)phenyl]dibenzofuran;4-[4-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 159155826
4-[10-(4-dibenzofuran-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 177264998
3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940257

Frequently Asked Questions

What is the IUPAC name of 2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran?
The IUPAC name of 2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran (CID 169303139) is 2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran.
What is the SMILES notation for 2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran?
The canonical SMILES for 2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran is c1cc2ccc3ccc(-c4ccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)c(-c6ccc7oc8ccccc8c7c6)c5)cc4)c4ccc(c1)c2c34.
What is the InChIKey of 2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran?
The InChIKey is BCDIVKBLAUEOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32O/c1-2-10-51-46(9-1)50-32-42(24-30-52(50)57-51)49-31-41(23-27-45(49)44-26-20-40-18-16-36-6-4-8-38-22-29-48(44)56(40)54(36)38)33-11-13-34(14-12-33)43-25-19-39-17-15-35-5-3-7-37-21-28-47(43)55(39)53(35)37/h1-32H.
What are the key properties of 2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran?
2-[2-pyren-1-yl-5-(4-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-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran is sourced from PubChem (CID 169303139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).