8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline

C29H23NO — CID 118566739

IUPAC8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline
SMILESCC(C)(C)c1ccc2c(ccc3c(-c4cccc5c4oc4ccccc45)nccc32)c1
InChIInChI=1S/C29H23NO/c1-29(2,3)19-12-14-20-18(17-19)11-13-23-21(20)15-16-30-27(23)25-9-6-8-24-22-7-4-5-10-26(22)31-28(24)25/h4-17H,1-3H3
InChIKeyFTQDBLPUQLMYMQ-UHFFFAOYSA-N
MW401.51 g/mol
LogP8.25
Rot. Bonds1

About 8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline

8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline (PubChem CID 118566739) has the molecular formula C29H23NO and a molecular weight of 401.51 g/mol. Its IUPAC name is 8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline.

Molecular Properties

Compound Name8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline
PubChem CID118566739
Molecular FormulaC29H23NO
Molecular Weight401.51 g/mol
Exact Mass401.18
IUPAC Name8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline
SMILESCC(C)(C)c1ccc2c(ccc3c(-c4cccc5c4oc4ccccc45)nccc32)c1
InChIInChI=1S/C29H23NO/c1-29(2,3)19-12-14-20-18(17-19)11-13-23-21(20)15-16-30-27(23)25-9-6-8-24-22-7-4-5-10-26(22)31-28(24)25/h4-17H,1-3H3
InChIKeyFTQDBLPUQLMYMQ-UHFFFAOYSA-N
XLogP8.25
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(10-tert-butyl-7-dibenzofuran-4-yltriphenylen-2-yl)dibenzofuran
CID 144568505
1-dibenzofuran-4-yl-6-prop-1-en-2-ylisoquinoline
CID 154960405
6,11-ditert-butyl-3-[3,5-di(dibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89475703
4-(4-tert-butylphenyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)pyridine
CID 166043906
4-tert-butyl-2-(8-tert-butyldibenzofuran-4-yl)pyridine
CID 167425322
4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273611
5-tert-butyl-2-dibenzofuran-4-ylpyridine
CID 176637514
1-(7-fluorodibenzofuran-4-yl)isoquinoline
CID 164797559
4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran
CID 58273508
4-[7-tert-butyl-3-(4-dibenzofuran-4-ylphenyl)pyren-1-yl]pyridine
CID 58273596
4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran
CID 118520836
4-(3-tert-butyl-5-dibenzofuran-4-ylphenyl)dibenzofuran
CID 170133663

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline?
The IUPAC name of 8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline (CID 118566739) is 8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline.
What is the SMILES notation for 8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline?
The canonical SMILES for 8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline is CC(C)(C)c1ccc2c(ccc3c(-c4cccc5c4oc4ccccc45)nccc32)c1.
What is the InChIKey of 8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline?
The InChIKey is FTQDBLPUQLMYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO/c1-29(2,3)19-12-14-20-18(17-19)11-13-23-21(20)15-16-30-27(23)25-9-6-8-24-22-7-4-5-10-26(22)31-28(24)25/h4-17H,1-3H3.
What are the key properties of 8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline?
8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline has a molecular weight of 401.51 g/mol, XLogP of 8.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline is sourced from PubChem (CID 118566739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).