4-(6-tert-butyl-10-phenanthren-9-yl-2-prop-1-en-2-ylanthracen-9-yl)dibenzofuran

C47H36O — CID 88894497

IUPAC4-(6-tert-butyl-10-phenanthren-9-yl-2-prop-1-en-2-ylanthracen-9-yl)dibenzofuran
SMILESC=C(C)c1ccc2c(-c3cc4ccccc4c4ccccc34)c3cc(C(C)(C)C)ccc3c(-c3cccc4c3oc3ccccc34)c2c1
InChIInChI=1S/C47H36O/c1-28(2)29-21-23-36-41(25-29)44(39-19-12-18-38-35-17-10-11-20-43(35)48-46(38)39)37-24-22-31(47(3,4)5)27-42(37)45(36)40-26-30-13-6-7-14-32(30)33-15-8-9-16-34(33)40/h6-27H,1H2,2-5H3
InChIKeyUHHFKYAGVWGQNH-UHFFFAOYSA-N
MW616.80 g/mol
LogP13.86
Rot. Bonds3

About 4-(6-tert-butyl-10-phenanthren-9-yl-2-prop-1-en-2-ylanthracen-9-yl)dibenzofuran

4-(6-tert-butyl-10-phenanthren-9-yl-2-prop-1-en-2-ylanthracen-9-yl)dibenzofuran (PubChem CID 88894497) has the molecular formula C47H36O and a molecular weight of 616.80 g/mol. Its IUPAC name is 4-(6-tert-butyl-10-phenanthren-9-yl-2-prop-1-en-2-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name4-(6-tert-butyl-10-phenanthren-9-yl-2-prop-1-en-2-ylanthracen-9-yl)dibenzofuran
PubChem CID88894497
Molecular FormulaC47H36O
Molecular Weight616.80 g/mol
Exact Mass616.28
IUPAC Name4-(6-tert-butyl-10-phenanthren-9-yl-2-prop-1-en-2-ylanthracen-9-yl)dibenzofuran
SMILESC=C(C)c1ccc2c(-c3cc4ccccc4c4ccccc34)c3cc(C(C)(C)C)ccc3c(-c3cccc4c3oc3ccccc34)c2c1
InChIInChI=1S/C47H36O/c1-28(2)29-21-23-36-41(25-29)44(39-19-12-18-38-35-17-10-11-20-43(35)48-46(38)39)37-24-22-31(47(3,4)5)27-42(37)45(36)40-26-30-13-6-7-14-32(30)33-15-8-9-16-34(33)40/h6-27H,1H2,2-5H3
InChIKeyUHHFKYAGVWGQNH-UHFFFAOYSA-N
XLogP13.86
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-[10-dibenzofuran-4-yl-2,6-bis(prop-1-en-2-yl)anthracen-9-yl]dibenzofuran
CID 89189228
4-[10-naphthalen-2-yl-2,6-bis(prop-1-en-2-yl)anthracen-9-yl]dibenzofuran
CID 88910899
4-(3-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran
CID 58323221
3-[3-(10-dibenzofuran-4-yl-9-phenanthren-9-ylanthracen-2-yl)-10-phenanthren-9-ylanthracen-9-yl]dibenzofuran
CID 155334308
4-[9-(4-tert-butylphenyl)-10-dibenzofuran-4-ylanthracen-2-yl]dibenzofuran
CID 58991734
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
4-anthracen-9-yldibenzofuran
CID 167187282
4-(4-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran
CID 88910037
8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline
CID 118566739
4-(10-dibenzofuran-4-yl-2-phenanthren-9-ylanthracen-9-yl)dibenzofuran;2-(10-dibenzofuran-2-yl-2-phenylanthracen-9-yl)dibenzofuran;9,10-dinaphthalen-2-yl-2-phenylanthracene;2-(2-phenyl-10-triphenylen-2-ylanthracen-9-yl)triphenylene
CID 158427881
2-tert-butyl-6-[3-(9,10-diphenylanthracen-2-yl)phenyl]dibenzofuran;6-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2-naphthalen-2-yldibenzofuran;6-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenyldibenzofuran;6-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2-(3-phenylphenyl)dibenzofuran
CID 160998426

Frequently Asked Questions

What is the IUPAC name of 4-(6-tert-butyl-10-phenanthren-9-yl-2-prop-1-en-2-ylanthracen-9-yl)dibenzofuran?
The IUPAC name of 4-(6-tert-butyl-10-phenanthren-9-yl-2-prop-1-en-2-ylanthracen-9-yl)dibenzofuran (CID 88894497) is 4-(6-tert-butyl-10-phenanthren-9-yl-2-prop-1-en-2-ylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 4-(6-tert-butyl-10-phenanthren-9-yl-2-prop-1-en-2-ylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 4-(6-tert-butyl-10-phenanthren-9-yl-2-prop-1-en-2-ylanthracen-9-yl)dibenzofuran is C=C(C)c1ccc2c(-c3cc4ccccc4c4ccccc34)c3cc(C(C)(C)C)ccc3c(-c3cccc4c3oc3ccccc34)c2c1.
What is the InChIKey of 4-(6-tert-butyl-10-phenanthren-9-yl-2-prop-1-en-2-ylanthracen-9-yl)dibenzofuran?
The InChIKey is UHHFKYAGVWGQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36O/c1-28(2)29-21-23-36-41(25-29)44(39-19-12-18-38-35-17-10-11-20-43(35)48-46(38)39)37-24-22-31(47(3,4)5)27-42(37)45(36)40-26-30-13-6-7-14-32(30)33-15-8-9-16-34(33)40/h6-27H,1H2,2-5H3.
What are the key properties of 4-(6-tert-butyl-10-phenanthren-9-yl-2-prop-1-en-2-ylanthracen-9-yl)dibenzofuran?
4-(6-tert-butyl-10-phenanthren-9-yl-2-prop-1-en-2-ylanthracen-9-yl)dibenzofuran has a molecular weight of 616.80 g/mol, XLogP of 13.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-tert-butyl-10-phenanthren-9-yl-2-prop-1-en-2-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 88894497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).