3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]quinoline

C82H50N2O2 — CID 143920758

IUPAC3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]quinoline
SMILESc1ccc2ncc(-c3c4ccccc4c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccccc34)cc2c1.c1ccc2ncc(-c3c4ccccc4c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccccc34)cc2c1
InChIInChI=1S/2C41H25NO/c2*1-7-18-37-28(10-1)24-29(25-42-37)40-34-14-4-2-12-32(34)39(33-13-3-5-15-35(33)40)27-22-20-26(21-23-27)30-16-9-17-36-31-11-6-8-19-38(31)43-41(30)36/h2*1-25H
InChIKeyTXAGZPNPTYIPIO-UHFFFAOYSA-N
MW1095.31 g/mol
LogP22.88
Rot. Bonds6

About 3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]quinoline

3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]quinoline (PubChem CID 143920758) has the molecular formula C82H50N2O2 and a molecular weight of 1095.31 g/mol. Its IUPAC name is 3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]quinoline.

Molecular Properties

Compound Name3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]quinoline
PubChem CID143920758
Molecular FormulaC82H50N2O2
Molecular Weight1095.31 g/mol
Exact Mass1094.39
IUPAC Name3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]quinoline
SMILESc1ccc2ncc(-c3c4ccccc4c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccccc34)cc2c1.c1ccc2ncc(-c3c4ccccc4c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccccc34)cc2c1
InChIInChI=1S/2C41H25NO/c2*1-7-18-37-28(10-1)24-29(25-42-37)40-34-14-4-2-12-32(34)39(33-13-3-5-15-35(33)40)27-22-20-26(21-23-27)30-16-9-17-36-31-11-6-8-19-38(31)43-41(30)36/h2*1-25H
InChIKeyTXAGZPNPTYIPIO-UHFFFAOYSA-N
XLogP22.88
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.31
LogP ≤ 522.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]quinoline?
The IUPAC name of 3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]quinoline (CID 143920758) is 3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]quinoline.
What is the SMILES notation for 3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]quinoline?
The canonical SMILES for 3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]quinoline is c1ccc2ncc(-c3c4ccccc4c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccccc34)cc2c1.c1ccc2ncc(-c3c4ccccc4c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccccc34)cc2c1.
What is the InChIKey of 3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]quinoline?
The InChIKey is TXAGZPNPTYIPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C41H25NO/c2*1-7-18-37-28(10-1)24-29(25-42-37)40-34-14-4-2-12-32(34)39(33-13-3-5-15-35(33)40)27-22-20-26(21-23-27)30-16-9-17-36-31-11-6-8-19-38(31)43-41(30)36/h2*1-25H.
What are the key properties of 3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]quinoline?
3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]quinoline has a molecular weight of 1095.31 g/mol, XLogP of 22.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]quinoline is sourced from PubChem (CID 143920758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).