2-[10-[4-[2-[4-[10-(1,3-benzoxazol-2-yl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]anthracen-9-yl]-1,3-benzoxazole

C61H42N2O2 — CID 23517834

IUPAC2-[10-[4-[2-[4-[10-(1,3-benzoxazol-2-yl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]anthracen-9-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3c4ccccc4c(-c4ccc(C5(c6ccc(-c7c8ccccc8c(-c8nc9ccccc9o8)c8ccccc78)cc6)CC6CCC5C6)cc4)c4ccccc34)nc2c1
InChIInChI=1S/C61H42N2O2/c1-5-17-47-43(13-1)55(44-14-2-6-18-48(44)57(47)59-62-51-21-9-11-23-53(51)64-59)38-26-31-40(32-27-38)61(36-37-25-30-42(61)35-37)41-33-28-39(29-34-41)56-45-15-3-7-19-49(45)58(50-20-8-4-16-46(50)56)60-63-52-22-10-12-24-54(52)65-60/h1-24,26-29,31-34,37,42H,25,30,35-36H2
InChIKeyFLFTVXBZOYDNGJ-UHFFFAOYSA-N
MW835.02 g/mol
LogP16.36
Rot. Bonds6

About 2-[10-[4-[2-[4-[10-(1,3-benzoxazol-2-yl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]anthracen-9-yl]-1,3-benzoxazole

2-[10-[4-[2-[4-[10-(1,3-benzoxazol-2-yl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]anthracen-9-yl]-1,3-benzoxazole (PubChem CID 23517834) has the molecular formula C61H42N2O2 and a molecular weight of 835.02 g/mol. Its IUPAC name is 2-[10-[4-[2-[4-[10-(1,3-benzoxazol-2-yl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]anthracen-9-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[10-[4-[2-[4-[10-(1,3-benzoxazol-2-yl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]anthracen-9-yl]-1,3-benzoxazole
PubChem CID23517834
Molecular FormulaC61H42N2O2
Molecular Weight835.02 g/mol
Exact Mass834.32
IUPAC Name2-[10-[4-[2-[4-[10-(1,3-benzoxazol-2-yl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]anthracen-9-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3c4ccccc4c(-c4ccc(C5(c6ccc(-c7c8ccccc8c(-c8nc9ccccc9o8)c8ccccc78)cc6)CC6CCC5C6)cc4)c4ccccc34)nc2c1
InChIInChI=1S/C61H42N2O2/c1-5-17-47-43(13-1)55(44-14-2-6-18-48(44)57(47)59-62-51-21-9-11-23-53(51)64-59)38-26-31-40(32-27-38)61(36-37-25-30-42(61)35-37)41-33-28-39(29-34-41)56-45-15-3-7-19-49(45)58(50-20-8-4-16-46(50)56)60-63-52-22-10-12-24-54(52)65-60/h1-24,26-29,31-34,37,42H,25,30,35-36H2
InChIKeyFLFTVXBZOYDNGJ-UHFFFAOYSA-N
XLogP16.36
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.02
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[10-[4-[2-[4-[10-(1,3-benzoxazol-2-yl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]anthracen-9-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine
CID 176628617
4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol
CID 162029011
2-anthracen-9-yl-1,3-benzoxazole
CID 59439667
2-(10-methylphenanthren-9-yl)-1,3-benzoxazole
CID 145303494
2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole
CID 58963337
2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
CID 174306985
2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole
CID 58411806
5-[4-[(1R,2R)-2-[4-[(2-aminophenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine
CID 25260881
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
3-(1,3-benzoxazol-2-yl)-1-azabicyclo[2.2.2]octan-3-ol
CID 10105880
2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole
CID 158012071
2-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 651855

Frequently Asked Questions

What is the IUPAC name of 2-[10-[4-[2-[4-[10-(1,3-benzoxazol-2-yl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]anthracen-9-yl]-1,3-benzoxazole?
The IUPAC name of 2-[10-[4-[2-[4-[10-(1,3-benzoxazol-2-yl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]anthracen-9-yl]-1,3-benzoxazole (CID 23517834) is 2-[10-[4-[2-[4-[10-(1,3-benzoxazol-2-yl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]anthracen-9-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[10-[4-[2-[4-[10-(1,3-benzoxazol-2-yl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]anthracen-9-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[10-[4-[2-[4-[10-(1,3-benzoxazol-2-yl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]anthracen-9-yl]-1,3-benzoxazole is c1ccc2oc(-c3c4ccccc4c(-c4ccc(C5(c6ccc(-c7c8ccccc8c(-c8nc9ccccc9o8)c8ccccc78)cc6)CC6CCC5C6)cc4)c4ccccc34)nc2c1.
What is the InChIKey of 2-[10-[4-[2-[4-[10-(1,3-benzoxazol-2-yl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]anthracen-9-yl]-1,3-benzoxazole?
The InChIKey is FLFTVXBZOYDNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2O2/c1-5-17-47-43(13-1)55(44-14-2-6-18-48(44)57(47)59-62-51-21-9-11-23-53(51)64-59)38-26-31-40(32-27-38)61(36-37-25-30-42(61)35-37)41-33-28-39(29-34-41)56-45-15-3-7-19-49(45)58(50-20-8-4-16-46(50)56)60-63-52-22-10-12-24-54(52)65-60/h1-24,26-29,31-34,37,42H,25,30,35-36H2.
What are the key properties of 2-[10-[4-[2-[4-[10-(1,3-benzoxazol-2-yl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]anthracen-9-yl]-1,3-benzoxazole?
2-[10-[4-[2-[4-[10-(1,3-benzoxazol-2-yl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]anthracen-9-yl]-1,3-benzoxazole has a molecular weight of 835.02 g/mol, XLogP of 16.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[4-[2-[4-[10-(1,3-benzoxazol-2-yl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]anthracen-9-yl]-1,3-benzoxazole is sourced from PubChem (CID 23517834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).