2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran

C34H20O2 — CID 59601077

IUPAC2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran
SMILESc1ccc2oc(-c3c4ccccc4c(-c4cc5ccccc5o4)c4c3ccc3ccccc34)cc2c1
InChIInChI=1S/C34H20O2/c1-4-12-24-21(9-1)17-18-27-32(30-19-22-10-2-7-15-28(22)35-30)25-13-5-6-14-26(25)34(33(24)27)31-20-23-11-3-8-16-29(23)36-31/h1-20H
InChIKeyHLPGUWPJSMWGGJ-UHFFFAOYSA-N
MW460.53 g/mol
LogP9.97
Rot. Bonds2

About 2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran

2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran (PubChem CID 59601077) has the molecular formula C34H20O2 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran.

Molecular Properties

Compound Name2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran
PubChem CID59601077
Molecular FormulaC34H20O2
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC Name2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran
SMILESc1ccc2oc(-c3c4ccccc4c(-c4cc5ccccc5o4)c4c3ccc3ccccc34)cc2c1
InChIInChI=1S/C34H20O2/c1-4-12-24-21(9-1)17-18-27-32(30-19-22-10-2-7-15-28(22)35-30)25-13-5-6-14-26(25)34(33(24)27)31-20-23-11-3-8-16-29(23)36-31/h1-20H
InChIKeyHLPGUWPJSMWGGJ-UHFFFAOYSA-N
XLogP9.97
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

2-[12-(1-benzofuran-2-yl)-6-methyltetracen-5-yl]-1-benzofuran
CID 58501158
2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran
CID 129133068
2-pyren-1-yl-1-benzofuran
CID 59390386
4-[4-[10-(1-benzofuran-2-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran
CID 177094657
1-(1-benzofuran-2-yl)-3-phenylbenzo[f]quinoline
CID 15271371
1-(10-benzo[f][1]benzofuran-2-ylanthracen-9-yl)dibenzofuran
CID 174306698
12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine
CID 176729847
naphtho[1,2-c]chromen-5-one
CID 102526290
11-[10-(4,5-dinaphthalen-1-ylanthracen-9-yl)-8-naphtho[2,1-b][1]benzofuran-11-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran
CID 155334176
5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione
CID 12614696
2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran
CID 129133076
2-(10-dibenzofuran-4-ylanthracen-9-yl)benzo[g][1]benzofuran
CID 174306733

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran?
The IUPAC name of 2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran (CID 59601077) is 2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran.
What is the SMILES notation for 2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran?
The canonical SMILES for 2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran is c1ccc2oc(-c3c4ccccc4c(-c4cc5ccccc5o4)c4c3ccc3ccccc34)cc2c1.
What is the InChIKey of 2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran?
The InChIKey is HLPGUWPJSMWGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20O2/c1-4-12-24-21(9-1)17-18-27-32(30-19-22-10-2-7-15-28(22)35-30)25-13-5-6-14-26(25)34(33(24)27)31-20-23-11-3-8-16-29(23)36-31/h1-20H.
What are the key properties of 2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran?
2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran has a molecular weight of 460.53 g/mol, XLogP of 9.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran is sourced from PubChem (CID 59601077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).