2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran

C40H24O — CID 170658120

IUPAC2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran
SMILESc1ccc(-c2ccc3oc4ccccc4c3c2-c2ccc3ccc4c(-c5ccccc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C40H24O/c1-3-9-25(10-4-1)29-19-15-27-17-21-32-33(22-18-28-16-20-31(29)37(27)38(28)32)39-30(26-11-5-2-6-12-26)23-24-36-40(39)34-13-7-8-14-35(34)41-36/h1-24H
InChIKeyVRPYHBSMQJCREK-UHFFFAOYSA-N
MW520.63 g/mol
LogP11.48
Rot. Bonds3

About 2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran

2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran (PubChem CID 170658120) has the molecular formula C40H24O and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran.

Molecular Properties

Compound Name2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran
PubChem CID170658120
Molecular FormulaC40H24O
Molecular Weight520.63 g/mol
Exact Mass520.18
IUPAC Name2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran
SMILESc1ccc(-c2ccc3oc4ccccc4c3c2-c2ccc3ccc4c(-c5ccccc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C40H24O/c1-3-9-25(10-4-1)29-19-15-27-17-21-32-33(22-18-28-16-20-31(29)37(27)38(28)32)39-30(26-11-5-2-6-12-26)23-24-36-40(39)34-13-7-8-14-35(34)41-36/h1-24H
InChIKeyVRPYHBSMQJCREK-UHFFFAOYSA-N
XLogP11.48
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 511.48
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

7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 171575655
1-phenyl-8-pyren-1-yldibenzofuran
CID 170658138
2,4-diphenyl-6-(2-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 166742294
4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273601
7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 170939838
2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 169303206
2-phenyl-1-(3-phenyl-2-benzofuran-1-yl)dibenzofuran
CID 156552811
6-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122415742
2-dibenzofuran-3-yl-1-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 134164786
2-dibenzofuran-1-yl-1-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 134164781
4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran
CID 58273738
6,35-dioxanonacyclo[25.11.0.02,14.05,13.07,12.015,20.021,26.028,36.029,34]octatriaconta-1(27),2(14),3,5(13),7,9,11,15,17,19,21,23,25,28(36),29,31,33,37-octadecaene
CID 118655954

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran?
The IUPAC name of 2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran (CID 170658120) is 2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran.
What is the SMILES notation for 2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran?
The canonical SMILES for 2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran is c1ccc(-c2ccc3oc4ccccc4c3c2-c2ccc3ccc4c(-c5ccccc5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran?
The InChIKey is VRPYHBSMQJCREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24O/c1-3-9-25(10-4-1)29-19-15-27-17-21-32-33(22-18-28-16-20-31(29)37(27)38(28)32)39-30(26-11-5-2-6-12-26)23-24-36-40(39)34-13-7-8-14-35(34)41-36/h1-24H.
What are the key properties of 2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran?
2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran has a molecular weight of 520.63 g/mol, XLogP of 11.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran is sourced from PubChem (CID 170658120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).