8-pyren-1-yl-4a,9b-dihydrodibenzofuran

C28H18O — CID 58556367

IUPAC8-pyren-1-yl-4a,9b-dihydrodibenzofuran
SMILESC1=CC2Oc3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3C2C=C1
InChIInChI=1S/C28H18O/c1-2-7-25-22(6-1)24-16-20(12-15-26(24)29-25)21-13-10-19-9-8-17-4-3-5-18-11-14-23(21)28(19)27(17)18/h1-16,22,25H
InChIKeyBBDKNAKXCYWUAK-UHFFFAOYSA-N
MW370.45 g/mol
LogP7.22
Rot. Bonds1

About 8-pyren-1-yl-4a,9b-dihydrodibenzofuran

8-pyren-1-yl-4a,9b-dihydrodibenzofuran (PubChem CID 58556367) has the molecular formula C28H18O and a molecular weight of 370.45 g/mol. Its IUPAC name is 8-pyren-1-yl-4a,9b-dihydrodibenzofuran.

Molecular Properties

Compound Name8-pyren-1-yl-4a,9b-dihydrodibenzofuran
PubChem CID58556367
Molecular FormulaC28H18O
Molecular Weight370.45 g/mol
Exact Mass370.14
IUPAC Name8-pyren-1-yl-4a,9b-dihydrodibenzofuran
SMILESC1=CC2Oc3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3C2C=C1
InChIInChI=1S/C28H18O/c1-2-7-25-22(6-1)24-16-20(12-15-26(24)29-25)21-13-10-19-9-8-17-4-3-5-18-11-14-23(21)28(19)27(17)18/h1-16,22,25H
InChIKeyBBDKNAKXCYWUAK-UHFFFAOYSA-N
XLogP7.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 57.22
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

8-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-4a,9b-dihydrodibenzofuran
CID 164841424
3-[5-(5a,9a-dihydrodibenzofuran-2-yl)naphthalen-1-yl]phenanthro[9,10-b]pyrazine
CID 88905849
N-[4-[4-(5a,9a-dihydrodibenzofuran-2-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 129301089
N,N-diphenyl-2,8-di(pyren-1-yl)-5a,9a-dihydrodibenzofuran-4-amine;N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-2-amine;N,N-diphenyl-4-(8-pyren-1-yl-5a,9a-dihydrodibenzofuran-2-yl)aniline;4-[2,8-di(pyren-1-yl)-5a,9a-dihydrodibenzofuran-4-yl]-N,N-diphenylaniline
CID 158771666
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
2-[(9aS)-5a,9a-dihydrodibenzofuran-2-yl]-3-chloropyridine
CID 146294855
9-(5a,9a-dihydrodibenzofuran-2-yl)-3-[9-(5a,9a-dihydrodibenzofuran-2-yl)carbazol-4-yl]carbazole
CID 163746165
1-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 71134747
(4aR,9bR)-8-methyl-4a,9b-dihydrodibenzofuran
CID 146532547
1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 162207927
12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171044941
12-(8-pyren-1-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171046271

Frequently Asked Questions

What is the IUPAC name of 8-pyren-1-yl-4a,9b-dihydrodibenzofuran?
The IUPAC name of 8-pyren-1-yl-4a,9b-dihydrodibenzofuran (CID 58556367) is 8-pyren-1-yl-4a,9b-dihydrodibenzofuran.
What is the SMILES notation for 8-pyren-1-yl-4a,9b-dihydrodibenzofuran?
The canonical SMILES for 8-pyren-1-yl-4a,9b-dihydrodibenzofuran is C1=CC2Oc3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3C2C=C1.
What is the InChIKey of 8-pyren-1-yl-4a,9b-dihydrodibenzofuran?
The InChIKey is BBDKNAKXCYWUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O/c1-2-7-25-22(6-1)24-16-20(12-15-26(24)29-25)21-13-10-19-9-8-17-4-3-5-18-11-14-23(21)28(19)27(17)18/h1-16,22,25H.
What are the key properties of 8-pyren-1-yl-4a,9b-dihydrodibenzofuran?
8-pyren-1-yl-4a,9b-dihydrodibenzofuran has a molecular weight of 370.45 g/mol, XLogP of 7.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyren-1-yl-4a,9b-dihydrodibenzofuran is sourced from PubChem (CID 58556367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).