4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran

C46H28O — CID 58273601

IUPAC4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
SMILESc1ccc(-c2ccc(-c3ccc4ccc5c(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)ccc6ccc3c4c65)cc2)cc1
InChIInChI=1S/C46H28O/c1-2-7-29(8-3-1)30-13-15-31(16-14-30)36-25-21-34-24-28-41-37(26-22-35-23-27-40(36)44(34)45(35)41)32-17-19-33(20-18-32)38-10-6-11-42-39-9-4-5-12-43(39)47-46(38)42/h1-28H
InChIKeyCTSWWNGUIPZHEV-UHFFFAOYSA-N
MW596.73 g/mol
LogP13.15
Rot. Bonds4

About 4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran

4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran (PubChem CID 58273601) has the molecular formula C46H28O and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran.

Molecular Properties

Compound Name4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
PubChem CID58273601
Molecular FormulaC46H28O
Molecular Weight596.73 g/mol
Exact Mass596.21
IUPAC Name4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
SMILESc1ccc(-c2ccc(-c3ccc4ccc5c(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)ccc6ccc3c4c65)cc2)cc1
InChIInChI=1S/C46H28O/c1-2-7-29(8-3-1)30-13-15-31(16-14-30)36-25-21-34-24-28-41-37(26-22-35-23-27-40(36)44(34)45(35)41)32-17-19-33(20-18-32)38-10-6-11-42-39-9-4-5-12-43(39)47-46(38)42/h1-28H
InChIKeyCTSWWNGUIPZHEV-UHFFFAOYSA-N
XLogP13.15
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 513.15
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-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran
CID 58273738
6-phenyl-3-[6-(6-phenyldibenzofuran-3-yl)pyren-1-yl]dibenzofuran
CID 176846437
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
2-(8-naphthalen-2-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170150575
1-[6-(3,5-diphenylphenyl)pyren-1-yl]-6-phenyldibenzofuran
CID 170150566
4-[4-[6-(4-phenylphenyl)naphthalen-2-yl]phenyl]dibenzofuran
CID 170289932
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-(8-naphthalen-1-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170658024
N-(4-dibenzofuran-4-ylphenyl)-4-(4-naphthalen-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline;N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)aniline
CID 159404463

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran?
The IUPAC name of 4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran (CID 58273601) is 4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran.
What is the SMILES notation for 4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran?
The canonical SMILES for 4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran is c1ccc(-c2ccc(-c3ccc4ccc5c(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)ccc6ccc3c4c65)cc2)cc1.
What is the InChIKey of 4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran?
The InChIKey is CTSWWNGUIPZHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28O/c1-2-7-29(8-3-1)30-13-15-31(16-14-30)36-25-21-34-24-28-41-37(26-22-35-23-27-40(36)44(34)45(35)41)32-17-19-33(20-18-32)38-10-6-11-42-39-9-4-5-12-43(39)47-46(38)42/h1-28H.
What are the key properties of 4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran?
4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran has a molecular weight of 596.73 g/mol, XLogP of 13.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran is sourced from PubChem (CID 58273601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).