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

C67H41NO — CID 58963337

IUPAC2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5ccc(-c6c7ccccc7c(-c7ccc(-c8nc9ccccc9o8)cc7)c7ccccc67)cc5)ccc34)ccc2c1
InChIInChI=1S/C67H41NO/c1-3-15-48-39-51(35-27-42(48)13-1)65-57-21-9-10-22-58(57)66(52-36-28-43-14-2-4-16-49(43)40-52)60-41-50(37-38-59(60)65)44-25-29-45(30-26-44)63-53-17-5-7-19-55(53)64(56-20-8-6-18-54(56)63)46-31-33-47(34-32-46)67-68-61-23-11-12-24-62(61)69-67/h1-41H
InChIKeyRMSYMUXCYIRZMP-UHFFFAOYSA-N
MW876.07 g/mol
LogP18.75
Rot. Bonds6

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

2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole (PubChem CID 58963337) has the molecular formula C67H41NO and a molecular weight of 876.07 g/mol. Its IUPAC name is 2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole
PubChem CID58963337
Molecular FormulaC67H41NO
Molecular Weight876.07 g/mol
Exact Mass875.32
IUPAC Name2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5ccc(-c6c7ccccc7c(-c7ccc(-c8nc9ccccc9o8)cc7)c7ccccc67)cc5)ccc34)ccc2c1
InChIInChI=1S/C67H41NO/c1-3-15-48-39-51(35-27-42(48)13-1)65-57-21-9-10-22-58(57)66(52-36-28-43-14-2-4-16-49(43)40-52)60-41-50(37-38-59(60)65)44-25-29-45(30-26-44)63-53-17-5-7-19-55(53)64(56-20-8-6-18-54(56)63)46-31-33-47(34-32-46)67-68-61-23-11-12-24-62(61)69-67/h1-41H
InChIKeyRMSYMUXCYIRZMP-UHFFFAOYSA-N
XLogP18.75
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.07
LogP ≤ 518.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
CID 59136606
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-[3-(6-naphthalen-2-ylnaphthalen-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 177074698
10-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-9-phenylanthracene
CID 166566465
2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
CID 174306985
2-[4-[4-(2-naphthalen-2-ylquinazolin-4-yl)phenyl]phenyl]-1,3-benzoxazole
CID 147685695
2-[4-(10-dibenzofuran-3-ylanthracen-9-yl)phenyl]-7-(10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 174315687
9-naphthalen-2-yl-2-(3-naphthalen-2-ylphenyl)-10-(4-naphthalen-2-ylphenyl)anthracene
CID 162700922
2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole
CID 157060243
10-naphthalen-2-yl-9-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]-2-phenylanthracene
CID 123979436
2,6-dinaphthalen-2-yl-9,10-diphenylanthracene;9,10-dinaphthalen-2-yl-2,6-diphenylanthracene;2,6,9,10-tetraphenylanthracene
CID 158610723

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole (CID 58963337) is 2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole is c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5ccc(-c6c7ccccc7c(-c7ccc(-c8nc9ccccc9o8)cc7)c7ccccc67)cc5)ccc34)ccc2c1.
What is the InChIKey of 2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole?
The InChIKey is RMSYMUXCYIRZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H41NO/c1-3-15-48-39-51(35-27-42(48)13-1)65-57-21-9-10-22-58(57)66(52-36-28-43-14-2-4-16-49(43)40-52)60-41-50(37-38-59(60)65)44-25-29-45(30-26-44)63-53-17-5-7-19-55(53)64(56-20-8-6-18-54(56)63)46-31-33-47(34-32-46)67-68-61-23-11-12-24-62(61)69-67/h1-41H.
What are the key properties of 2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole?
2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole has a molecular weight of 876.07 g/mol, XLogP of 18.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 58963337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).