4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline

C42H24N2O — CID 59390459

IUPAC4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline
SMILESc1ccc2oc(-c3cc(-c4ccnc5ccccc45)c4ccc5c(-c6ccnc7ccccc67)ccc6ccc3c4c65)cc2c1
InChIInChI=1S/C42H24N2O/c1-6-12-39-26(7-1)23-40(45-39)36-24-35(29-20-22-44-38-11-5-3-9-31(29)38)33-18-17-32-27(15-13-25-14-16-34(36)42(33)41(25)32)28-19-21-43-37-10-4-2-8-30(28)37/h1-24H
InChIKeyROEBSFBFZFDYLK-UHFFFAOYSA-N
MW572.67 g/mol
LogP11.43
Rot. Bonds3

About 4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline

4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline (PubChem CID 59390459) has the molecular formula C42H24N2O and a molecular weight of 572.67 g/mol. Its IUPAC name is 4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline.

Molecular Properties

Compound Name4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline
PubChem CID59390459
Molecular FormulaC42H24N2O
Molecular Weight572.67 g/mol
Exact Mass572.19
IUPAC Name4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline
SMILESc1ccc2oc(-c3cc(-c4ccnc5ccccc45)c4ccc5c(-c6ccnc7ccccc67)ccc6ccc3c4c65)cc2c1
InChIInChI=1S/C42H24N2O/c1-6-12-39-26(7-1)23-40(45-39)36-24-35(29-20-22-44-38-11-5-3-9-31(29)38)33-18-17-32-27(15-13-25-14-16-34(36)42(33)41(25)32)28-19-21-43-37-10-4-2-8-30(28)37/h1-24H
InChIKeyROEBSFBFZFDYLK-UHFFFAOYSA-N
XLogP11.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pyren-1-yl-1-benzofuran
CID 59390386
4-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)quinoline
CID 59845165
2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran
CID 145470072
2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran
CID 59390467
4-(4-naphthalen-1-ylnaphthalen-1-yl)quinoline
CID 71174827
2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran
CID 59390327
2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran
CID 59390421
4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline
CID 130264070
5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione
CID 12614696
4-naphthalen-2-ylquinoline
CID 14173372
4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline
CID 177473351
4-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]quinoline
CID 126550908

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline?
The IUPAC name of 4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline (CID 59390459) is 4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline.
What is the SMILES notation for 4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline?
The canonical SMILES for 4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline is c1ccc2oc(-c3cc(-c4ccnc5ccccc45)c4ccc5c(-c6ccnc7ccccc67)ccc6ccc3c4c65)cc2c1.
What is the InChIKey of 4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline?
The InChIKey is ROEBSFBFZFDYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2O/c1-6-12-39-26(7-1)23-40(45-39)36-24-35(29-20-22-44-38-11-5-3-9-31(29)38)33-18-17-32-27(15-13-25-14-16-34(36)42(33)41(25)32)28-19-21-43-37-10-4-2-8-30(28)37/h1-24H.
What are the key properties of 4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline?
4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline has a molecular weight of 572.67 g/mol, XLogP of 11.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline is sourced from PubChem (CID 59390459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).