2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole

C39H23NO2 — CID 174306985

IUPAC2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)ccc1cc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc34)oc12
InChIInChI=1S/C39H23NO2/c1-2-10-28-24(9-1)17-22-27-23-35(41-38(27)28)37-31-13-5-3-11-29(31)36(30-12-4-6-14-32(30)37)25-18-20-26(21-19-25)39-40-33-15-7-8-16-34(33)42-39/h1-23H
InChIKeyHPAIOCFCKFLCSR-UHFFFAOYSA-N
MW537.62 g/mol
LogP11.03
Rot. Bonds3

About 2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole

2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole (PubChem CID 174306985) has the molecular formula C39H23NO2 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
PubChem CID174306985
Molecular FormulaC39H23NO2
Molecular Weight537.62 g/mol
Exact Mass537.17
IUPAC Name2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)ccc1cc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc34)oc12
InChIInChI=1S/C39H23NO2/c1-2-10-28-24(9-1)17-22-27-23-35(41-38(27)28)37-31-13-5-3-11-29(31)36(30-12-4-6-14-32(30)37)25-18-20-26(21-19-25)39-40-33-15-7-8-16-34(33)42-39/h1-23H
InChIKeyHPAIOCFCKFLCSR-UHFFFAOYSA-N
XLogP11.03
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
CID 159053845
2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole
CID 58963337
2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole
CID 122578278
2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran
CID 129133076
2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole
CID 157060243
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 155402825
2-[2-[10-[6-(1,3-benzoxazol-2-yl)quinolin-2-yl]anthracen-9-yl]quinolin-6-yl]-1,3-benzoxazole
CID 90265454
2-(10-dibenzofuran-4-ylanthracen-9-yl)benzo[g][1]benzofuran
CID 174306733
2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid
CID 159733826
2-(10-phenylanthracen-9-yl)-[1]benzofuro[2,3-g][1]benzofuran
CID 176743230
2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole
CID 130440894
2-anthracen-9-yl-1,3-benzoxazole
CID 59439667

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole (CID 174306985) is 2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole is c1ccc2c(c1)ccc1cc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc34)oc12.
What is the InChIKey of 2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole?
The InChIKey is HPAIOCFCKFLCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23NO2/c1-2-10-28-24(9-1)17-22-27-23-35(41-38(27)28)37-31-13-5-3-11-29(31)36(30-12-4-6-14-32(30)37)25-18-20-26(21-19-25)39-40-33-15-7-8-16-34(33)42-39/h1-23H.
What are the key properties of 2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole?
2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole has a molecular weight of 537.62 g/mol, XLogP of 11.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 174306985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).