4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran

C44H26O — CID 58273738

IUPAC4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran
SMILESc1ccc(-c2ccc3ccc4c(-c5ccc6cc(-c7cccc8c7oc7ccccc78)ccc6c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C44H26O/c1-2-7-27(8-3-1)34-21-17-28-20-24-39-35(22-18-29-19-23-38(34)42(28)43(29)39)32-15-13-31-26-33(16-14-30(31)25-32)36-10-6-11-40-37-9-4-5-12-41(37)45-44(36)40/h1-26H
InChIKeyLUWGGPGWSZMRDN-UHFFFAOYSA-N
MW570.69 g/mol
LogP12.64
Rot. Bonds3

About 4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran

4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran (PubChem CID 58273738) has the molecular formula C44H26O and a molecular weight of 570.69 g/mol. Its IUPAC name is 4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran.

Molecular Properties

Compound Name4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran
PubChem CID58273738
Molecular FormulaC44H26O
Molecular Weight570.69 g/mol
Exact Mass570.20
IUPAC Name4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran
SMILESc1ccc(-c2ccc3ccc4c(-c5ccc6cc(-c7cccc8c7oc7ccccc78)ccc6c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C44H26O/c1-2-7-27(8-3-1)34-21-17-28-20-24-39-35(22-18-29-19-23-38(34)42(28)43(29)39)32-15-13-31-26-33(16-14-30(31)25-32)36-10-6-11-40-37-9-4-5-12-41(37)45-44(36)40/h1-26H
InChIKeyLUWGGPGWSZMRDN-UHFFFAOYSA-N
XLogP12.64
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 512.64
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

4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273601
6-phenyl-3-[6-(6-phenyldibenzofuran-3-yl)pyren-1-yl]dibenzofuran
CID 176846437
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
4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273611
4-[4-[6-(4-phenylphenyl)naphthalen-2-yl]phenyl]dibenzofuran
CID 170289932
4-naphthalen-2-yl-1-(6-phenylpyren-1-yl)dibenzofuran
CID 174168113
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran
CID 143811483
10-naphthalen-2-yl-4-phenyl-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940014
1-[6-(3,5-diphenylphenyl)pyren-1-yl]-6-phenyldibenzofuran
CID 170150566

Frequently Asked Questions

What is the IUPAC name of 4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran?
The IUPAC name of 4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran (CID 58273738) is 4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran.
What is the SMILES notation for 4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran?
The canonical SMILES for 4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran is c1ccc(-c2ccc3ccc4c(-c5ccc6cc(-c7cccc8c7oc7ccccc78)ccc6c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran?
The InChIKey is LUWGGPGWSZMRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O/c1-2-7-27(8-3-1)34-21-17-28-20-24-39-35(22-18-29-19-23-38(34)42(28)43(29)39)32-15-13-31-26-33(16-14-30(31)25-32)36-10-6-11-40-37-9-4-5-12-41(37)45-44(36)40/h1-26H.
What are the key properties of 4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran?
4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran has a molecular weight of 570.69 g/mol, XLogP of 12.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran is sourced from PubChem (CID 58273738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).