2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran

C56H30O2 — CID 58556407

IUPAC2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
SMILESc1cc2ccc3ccc(-c4ccc5oc6ccc(-c7ccc8oc9c(-c%10ccc%11ccc%12cccc%13ccc%10c%11c%12%13)cccc9c8c7)cc6c5c4)c4ccc(c1)c2c34
InChIInChI=1S/C56H30O2/c1-4-31-10-12-35-14-21-40(42-23-16-33(6-1)52(31)54(35)42)39-20-27-50-48(30-39)47-29-38(18-25-49(47)57-50)37-19-26-51-46(28-37)45-9-3-8-44(56(45)58-51)41-22-15-36-13-11-32-5-2-7-34-17-24-43(41)55(36)53(32)34/h1-30H
InChIKeyPGEOBDWWUYYRDE-UHFFFAOYSA-N
MW734.85 g/mol
LogP16.28
Rot. Bonds3

About 2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran

2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran (PubChem CID 58556407) has the molecular formula C56H30O2 and a molecular weight of 734.85 g/mol. Its IUPAC name is 2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran.

Molecular Properties

Compound Name2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
PubChem CID58556407
Molecular FormulaC56H30O2
Molecular Weight734.85 g/mol
Exact Mass734.22
IUPAC Name2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
SMILESc1cc2ccc3ccc(-c4ccc5oc6ccc(-c7ccc8oc9c(-c%10ccc%11ccc%12cccc%13ccc%10c%11c%12%13)cccc9c8c7)cc6c5c4)c4ccc(c1)c2c34
InChIInChI=1S/C56H30O2/c1-4-31-10-12-35-14-21-40(42-23-16-33(6-1)52(31)54(35)42)39-20-27-50-48(30-39)47-29-38(18-25-49(47)57-50)37-19-26-51-46(28-37)45-9-3-8-44(56(45)58-51)41-22-15-36-13-11-32-5-2-7-34-17-24-43(41)55(36)53(32)34/h1-30H
InChIKeyPGEOBDWWUYYRDE-UHFFFAOYSA-N
XLogP16.28
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.85
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-pyren-1-yl-6-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556403
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
2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran
CID 58556362
2-(8-naphthalen-2-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170150575
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-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 58273516
6-phenyl-2-(7-phenylpyren-1-yl)dibenzofuran
CID 170150572
2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 169303139
6-fluoranthen-3-yl-2-phenanthren-3-yldibenzofuran
CID 129100164
3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940257
2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 169303206

Frequently Asked Questions

What is the IUPAC name of 2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran?
The IUPAC name of 2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran (CID 58556407) is 2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran.
What is the SMILES notation for 2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran?
The canonical SMILES for 2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran is c1cc2ccc3ccc(-c4ccc5oc6ccc(-c7ccc8oc9c(-c%10ccc%11ccc%12cccc%13ccc%10c%11c%12%13)cccc9c8c7)cc6c5c4)c4ccc(c1)c2c34.
What is the InChIKey of 2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran?
The InChIKey is PGEOBDWWUYYRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30O2/c1-4-31-10-12-35-14-21-40(42-23-16-33(6-1)52(31)54(35)42)39-20-27-50-48(30-39)47-29-38(18-25-49(47)57-50)37-19-26-51-46(28-37)45-9-3-8-44(56(45)58-51)41-22-15-36-13-11-32-5-2-7-34-17-24-43(41)55(36)53(32)34/h1-30H.
What are the key properties of 2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran?
2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran has a molecular weight of 734.85 g/mol, XLogP of 16.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran is sourced from PubChem (CID 58556407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).