2-[3-[3-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole

C55H44N2O — CID 166018200

IUPAC2-[3-[3-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3cccc(-c4cccc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5C65C6CC7CC(C6)CC5C7)c4)c3)o2)cc1
InChIInChI=1S/C55H44N2O/c1-4-14-38(15-5-1)52-56-57-53(58-52)43-19-13-18-41(34-43)39-16-12-17-40(33-39)42-26-27-50-51(35-42)54(44-20-6-2-7-21-44,45-22-8-3-9-23-45)48-24-10-11-25-49(48)55(50)46-29-36-28-37(31-46)32-47(55)30-36/h1-27,33-37,46-47H,28-32H2
InChIKeyODCSXTNKJRLNNP-UHFFFAOYSA-N
MW748.97 g/mol
LogP13.18
Rot. Bonds6

About 2-[3-[3-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole

2-[3-[3-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 166018200) has the molecular formula C55H44N2O and a molecular weight of 748.97 g/mol. Its IUPAC name is 2-[3-[3-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-[3-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID166018200
Molecular FormulaC55H44N2O
Molecular Weight748.97 g/mol
Exact Mass748.35
IUPAC Name2-[3-[3-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3cccc(-c4cccc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5C65C6CC7CC(C6)CC5C7)c4)c3)o2)cc1
InChIInChI=1S/C55H44N2O/c1-4-14-38(15-5-1)52-56-57-53(58-52)43-19-13-18-41(34-43)39-16-12-17-40(33-39)42-26-27-50-51(35-42)54(44-20-6-2-7-21-44,45-22-8-3-9-23-45)48-24-10-11-25-49(48)55(50)46-29-36-28-37(31-46)32-47(55)30-36/h1-27,33-37,46-47H,28-32H2
InChIKeyODCSXTNKJRLNNP-UHFFFAOYSA-N
XLogP13.18
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.97
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 166018005
CID 166018005
2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166018181
2-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 166017794
2-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 166017953
2-phenyl-5-[3-[3-(10-phenylspiro[acridine-9,2'-adamantane]-3-yl)phenyl]phenyl]-1,3,4-oxadiazole
CID 166018027
2-[4-(3,5-diphenylphenyl)phenyl]-4-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)-6-phenyl-1,3,5-triazine
CID 166018192
2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 166018058
2-(4-dibenzofuran-2-ylphenyl)-4-[4-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 166017816
N-(9,9-diphenylfluoren-2-yl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155399626
9,9-diphenyl-2-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)xanthene
CID 170031956
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819047
CID 159077369
CID 159077369

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[3-[3-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole (CID 166018200) is 2-[3-[3-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-[3-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-[3-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole is c1ccc(-c2nnc(-c3cccc(-c4cccc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5C65C6CC7CC(C6)CC5C7)c4)c3)o2)cc1.
What is the InChIKey of 2-[3-[3-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is ODCSXTNKJRLNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N2O/c1-4-14-38(15-5-1)52-56-57-53(58-52)43-19-13-18-41(34-43)39-16-12-17-40(33-39)42-26-27-50-51(35-42)54(44-20-6-2-7-21-44,45-22-8-3-9-23-45)48-24-10-11-25-49(48)55(50)46-29-36-28-37(31-46)32-47(55)30-36/h1-27,33-37,46-47H,28-32H2.
What are the key properties of 2-[3-[3-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole?
2-[3-[3-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 748.97 g/mol, XLogP of 13.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 166018200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).