2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole

C74H46N2O2 — CID 159053845

IUPAC2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc34)cccc2c1.c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/2C37H23NO/c1-2-12-27-24(10-1)11-9-17-28(27)36-31-15-5-3-13-29(31)35(30-14-4-6-16-32(30)36)25-20-22-26(23-21-25)37-38-33-18-7-8-19-34(33)39-37;1-2-10-27-23-28(22-17-24(27)9-1)36-31-13-5-3-11-29(31)35(30-12-4-6-14-32(30)36)25-18-20-26(21-19-25)37-38-33-15-7-8-16-34(33)39-37/h2*1-23H
InChIKeyJXPOTVQQOCUIEB-UHFFFAOYSA-N
MW995.19 g/mol
LogP20.58
Rot. Bonds6

About 2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole

2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole (PubChem CID 159053845) has the molecular formula C74H46N2O2 and a molecular weight of 995.19 g/mol. Its IUPAC name is 2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
PubChem CID159053845
Molecular FormulaC74H46N2O2
Molecular Weight995.19 g/mol
Exact Mass994.36
IUPAC Name2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc34)cccc2c1.c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/2C37H23NO/c1-2-12-27-24(10-1)11-9-17-28(27)36-31-15-5-3-13-29(31)35(30-14-4-6-16-32(30)36)25-20-22-26(23-21-25)37-38-33-18-7-8-19-34(33)39-37;1-2-10-27-23-28(22-17-24(27)9-1)36-31-13-5-3-11-29(31)35(30-12-4-6-14-32(30)36)25-18-20-26(21-19-25)37-38-33-15-7-8-16-34(33)39-37/h2*1-23H
InChIKeyJXPOTVQQOCUIEB-UHFFFAOYSA-N
XLogP20.58
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.19
LogP ≤ 520.58
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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Related Compounds

2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole
CID 122578278
2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole
CID 58963337
2-phenyl-6-[5-(10-phenylanthracen-9-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 164758438
2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole
CID 130440894
ethane;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene
CID 91401240
9-naphthalen-1-yl-10-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]anthracene
CID 58876135
2-[4-(10-isoquinolin-8-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-quinolin-4-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
CID 158723031
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-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
CID 174306985
methane;9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 142384743
2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole
CID 58411999
2-[4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole
CID 70958718

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 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) is 2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole is c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc34)cccc2c1.c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc34)ccc2c1.
What is the InChIKey of 2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole?
The InChIKey is JXPOTVQQOCUIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H23NO/c1-2-12-27-24(10-1)11-9-17-28(27)36-31-15-5-3-13-29(31)35(30-14-4-6-16-32(30)36)25-20-22-26(23-21-25)37-38-33-18-7-8-19-34(33)39-37;1-2-10-27-23-28(22-17-24(27)9-1)36-31-13-5-3-11-29(31)35(30-12-4-6-14-32(30)36)25-18-20-26(21-19-25)37-38-33-15-7-8-16-34(33)39-37/h2*1-23H.
What are the key properties of 2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole?
2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole has a molecular weight of 995.19 g/mol, XLogP of 20.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 159053845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).