4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran

C44H32O — CID 58273611

IUPAC4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran
SMILESCC(C)(C)c1ccc(-c2ccc3ccc4c(-c5cccc(-c6cccc7c6oc6ccccc67)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C44H32O/c1-44(2,3)32-20-14-27(15-21-32)33-22-16-28-19-25-38-34(23-17-29-18-24-37(33)41(28)42(29)38)30-8-6-9-31(26-30)35-11-7-12-39-36-10-4-5-13-40(36)45-43(35)39/h4-26H,1-3H3
InChIKeyZIVHCOZOZQEQPA-UHFFFAOYSA-N
MW576.74 g/mol
LogP12.78
Rot. Bonds3

About 4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran

4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran (PubChem CID 58273611) has the molecular formula C44H32O and a molecular weight of 576.74 g/mol. Its IUPAC name is 4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran.

Molecular Properties

Compound Name4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran
PubChem CID58273611
Molecular FormulaC44H32O
Molecular Weight576.74 g/mol
Exact Mass576.25
IUPAC Name4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran
SMILESCC(C)(C)c1ccc(-c2ccc3ccc4c(-c5cccc(-c6cccc7c6oc6ccccc67)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C44H32O/c1-44(2,3)32-20-14-27(15-21-32)33-22-16-28-19-25-38-34(23-17-29-18-24-37(33)41(28)42(29)38)30-8-6-9-31(26-30)35-11-7-12-39-36-10-4-5-13-40(36)45-43(35)39/h4-26H,1-3H3
InChIKeyZIVHCOZOZQEQPA-UHFFFAOYSA-N
XLogP12.78
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 512.78
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
4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 58273516
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
4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran
CID 58273508
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
9-[3-[3-(3-naphthalen-1-ylphenyl)phenyl]phenyl]-10-phenylanthracene;4-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]dibenzofuran;1-[3-(10-phenylanthracen-9-yl)phenyl]pyrene;9-phenyl-10-[3-(3-phenylphenyl)phenyl]anthracene;9-phenyl-10-[3-[4-(2-phenylpropan-2-yl)phenyl]phenyl]anthracene
CID 159058585
2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran
CID 58556362
4-(10-tert-butyl-7-dibenzofuran-4-yltriphenylen-2-yl)dibenzofuran
CID 144568505
2-(8-naphthalen-2-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170150575
6-phenyl-2-(7-phenylpyren-1-yl)dibenzofuran
CID 170150572
4-[9-(4-tert-butylphenyl)-10-dibenzofuran-4-ylanthracen-2-yl]dibenzofuran
CID 58991734

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran?
The IUPAC name of 4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran (CID 58273611) is 4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran.
What is the SMILES notation for 4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran?
The canonical SMILES for 4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran is CC(C)(C)c1ccc(-c2ccc3ccc4c(-c5cccc(-c6cccc7c6oc6ccccc67)c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran?
The InChIKey is ZIVHCOZOZQEQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32O/c1-44(2,3)32-20-14-27(15-21-32)33-22-16-28-19-25-38-34(23-17-29-18-24-37(33)41(28)42(29)38)30-8-6-9-31(26-30)35-11-7-12-39-36-10-4-5-13-40(36)45-43(35)39/h4-26H,1-3H3.
What are the key properties of 4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran?
4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran has a molecular weight of 576.74 g/mol, XLogP of 12.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran is sourced from PubChem (CID 58273611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).