7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole

C51H50N4O — CID 176871919

IUPAC7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5nc(C67CC8CC(CC(C8)C6)C7)nc(C67CC8CC(CC(C8)C6)C7)n5)cc4)c4ocnc34)cc21
InChIInChI=1S/C51H50N4O/c1-49(2)42-6-4-3-5-40(42)41-12-11-37(21-43(41)49)38-13-14-39(45-44(38)52-28-56-45)35-7-9-36(10-8-35)46-53-47(50-22-29-15-30(23-50)17-31(16-29)24-50)55-48(54-46)51-25-32-18-33(26-51)20-34(19-32)27-51/h3-14,21,28-34H,15-20,22-27H2,1-2H3
InChIKeyDISYSECQKHIGRW-UHFFFAOYSA-N
MW734.99 g/mol
LogP12.26
Rot. Bonds5

About 7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole

7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole (PubChem CID 176871919) has the molecular formula C51H50N4O and a molecular weight of 734.99 g/mol. Its IUPAC name is 7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
PubChem CID176871919
Molecular FormulaC51H50N4O
Molecular Weight734.99 g/mol
Exact Mass734.40
IUPAC Name7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5nc(C67CC8CC(CC(C8)C6)C7)nc(C67CC8CC(CC(C8)C6)C7)n5)cc4)c4ocnc34)cc21
InChIInChI=1S/C51H50N4O/c1-49(2)42-6-4-3-5-40(42)41-12-11-37(21-43(41)49)38-13-14-39(45-44(38)52-28-56-45)35-7-9-36(10-8-35)46-53-47(50-22-29-15-30(23-50)17-31(16-29)24-50)55-48(54-46)51-25-32-18-33(26-51)20-34(19-32)27-51/h3-14,21,28-34H,15-20,22-27H2,1-2H3
InChIKeyDISYSECQKHIGRW-UHFFFAOYSA-N
XLogP12.26
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.99
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
CID 176871859
7-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
CID 176871852
4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871999
7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176872063
7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole
CID 176872066
4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 176871981
4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole
CID 176871923
4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 176872031
2-(1-adamantyl)-9,9-dimethylfluorene
CID 59217277
7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole
CID 176872021
10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 146906159
7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871925

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole?
The IUPAC name of 7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole (CID 176871919) is 7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole?
The canonical SMILES for 7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5nc(C67CC8CC(CC(C8)C6)C7)nc(C67CC8CC(CC(C8)C6)C7)n5)cc4)c4ocnc34)cc21.
What is the InChIKey of 7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole?
The InChIKey is DISYSECQKHIGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50N4O/c1-49(2)42-6-4-3-5-40(42)41-12-11-37(21-43(41)49)38-13-14-39(45-44(38)52-28-56-45)35-7-9-36(10-8-35)46-53-47(50-22-29-15-30(23-50)17-31(16-29)24-50)55-48(54-46)51-25-32-18-33(26-51)20-34(19-32)27-51/h3-14,21,28-34H,15-20,22-27H2,1-2H3.
What are the key properties of 7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole?
7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole has a molecular weight of 734.99 g/mol, XLogP of 12.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 176871919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).