1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran

C52H38O — CID 166990982

IUPAC1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran
SMILESCCCCc1ccc(-c2cccc(-c3ccc4cccc(-c5c6ccccc6c(-c6cccc7oc8ccccc8c67)c6ccccc56)c4c3)c2)cc1
InChIInChI=1S/C52H38O/c1-2-3-13-34-26-28-35(29-27-34)37-15-10-16-38(32-37)39-31-30-36-14-11-22-44(47(36)33-39)50-40-17-4-6-19-42(40)51(43-20-7-5-18-41(43)50)46-23-12-25-49-52(46)45-21-8-9-24-48(45)53-49/h4-12,14-33H,2-3,13H2,1H3
InChIKeyNHAGPISOMCZZFA-UHFFFAOYSA-N
MW678.87 g/mol
LogP15.06
Rot. Bonds7

About 1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran

1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran (PubChem CID 166990982) has the molecular formula C52H38O and a molecular weight of 678.87 g/mol. Its IUPAC name is 1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran
PubChem CID166990982
Molecular FormulaC52H38O
Molecular Weight678.87 g/mol
Exact Mass678.29
IUPAC Name1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran
SMILESCCCCc1ccc(-c2cccc(-c3ccc4cccc(-c5c6ccccc6c(-c6cccc7oc8ccccc8c67)c6ccccc56)c4c3)c2)cc1
InChIInChI=1S/C52H38O/c1-2-3-13-34-26-28-35(29-27-34)37-15-10-16-38(32-37)39-31-30-36-14-11-22-44(47(36)33-39)50-40-17-4-6-19-42(40)51(43-20-7-5-18-41(43)50)46-23-12-25-49-52(46)45-21-8-9-24-48(45)53-49/h4-12,14-33H,2-3,13H2,1H3
InChIKeyNHAGPISOMCZZFA-UHFFFAOYSA-N
XLogP15.06
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.87
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[10-[7-[8-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran
CID 170448028
3-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
CID 166930342
2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 166930500
1-(10-dibenzofuran-1-yl-2,7-diphenylanthracen-9-yl)dibenzofuran
CID 168795804
1-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-8-phenyldibenzofuran
CID 174167556
deuterium monohydride;1-[10-(7-naphthalen-1-ylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran;1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran;1-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran;1-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
CID 163894807
8-phenyl-1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
CID 174167530
8-[9-naphtho[2,3-b][1]benzofuran-1-yl-10-(7-phenylnaphthalen-2-yl)anthracen-2-yl]-1-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 167077098
6-[10-[3-(4-butylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 170093210
9-naphthalen-1-yl-10-naphthalen-2-ylanthracene;2-[10-[6-(3-naphthalen-2-ylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran;9-[6-(3-naphthalen-2-ylphenyl)naphthalen-1-yl]-10-(4-phenylphenyl)anthracene;1-[5-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran
CID 165001898
11-[10-(3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 155205291
1-[10-[7-[7-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]anthracen-9-yl]dibenzofuran
CID 170448220

Frequently Asked Questions

What is the IUPAC name of 1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran?
The IUPAC name of 1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran (CID 166990982) is 1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran is CCCCc1ccc(-c2cccc(-c3ccc4cccc(-c5c6ccccc6c(-c6cccc7oc8ccccc8c67)c6ccccc56)c4c3)c2)cc1.
What is the InChIKey of 1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran?
The InChIKey is NHAGPISOMCZZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38O/c1-2-3-13-34-26-28-35(29-27-34)37-15-10-16-38(32-37)39-31-30-36-14-11-22-44(47(36)33-39)50-40-17-4-6-19-42(40)51(43-20-7-5-18-41(43)50)46-23-12-25-49-52(46)45-21-8-9-24-48(45)53-49/h4-12,14-33H,2-3,13H2,1H3.
What are the key properties of 1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran?
1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran has a molecular weight of 678.87 g/mol, XLogP of 15.06, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 166990982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).