2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

C47H32N2O2 — CID 164803799

IUPAC2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cccc(-c5cc(-c6nc7ccccc7o6)cc(-c6nc7ccccc7o6)c5)c4)c3)cc21
InChIInChI=1S/C47H32N2O2/c1-47(2)39-16-4-3-15-37(39)38-22-21-33(28-40(38)47)31-13-9-11-29(23-31)30-12-10-14-32(24-30)34-25-35(45-48-41-17-5-7-19-43(41)50-45)27-36(26-34)46-49-42-18-6-8-20-44(42)51-46/h3-28H,1-2H3
InChIKeyGBDJHVNXAZCOFB-UHFFFAOYSA-N
MW656.79 g/mol
LogP12.61
Rot. Bonds5

About 2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 164803799) has the molecular formula C47H32N2O2 and a molecular weight of 656.79 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
PubChem CID164803799
Molecular FormulaC47H32N2O2
Molecular Weight656.79 g/mol
Exact Mass656.25
IUPAC Name2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cccc(-c5cc(-c6nc7ccccc7o6)cc(-c6nc7ccccc7o6)c5)c4)c3)cc21
InChIInChI=1S/C47H32N2O2/c1-47(2)39-16-4-3-15-37(39)38-22-21-33(28-40(38)47)31-13-9-11-29(23-31)30-12-10-14-32(24-30)34-25-35(45-48-41-17-5-7-19-43(41)50-45)27-36(26-34)46-49-42-18-6-8-20-44(42)51-46/h3-28H,1-2H3
InChIKeyGBDJHVNXAZCOFB-UHFFFAOYSA-N
XLogP12.61
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole
CID 164803998
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164804030
2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803850
2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole
CID 164803943
2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole
CID 164803910
2-[3-(1,3-benzoxazol-2-yl)-5-[4-(9,9-dimethylfluoren-2-yl)-2,6-diisocyanophenyl]phenyl]-1,3-benzoxazole
CID 164803811
2-[3-(1,3-benzoxazol-2-yl)-5-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]-1,3-benzoxazole;2-[3-(1,3-benzoxazol-2-yl)-5-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-8-yl)phenyl]-1,3-benzoxazole;2-[3-(1,3-benzoxazol-2-yl)-5-(7,7,12,12-tetramethylindeno[1,2-c]fluoren-2-yl)phenyl]-1,3-benzoxazole;2-[3-(1,3-benzoxazol-2-yl)-5-(9,9,14,14-tetramethyl-6-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)phenyl]-1,3-benzoxazole
CID 165111135
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803936
2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70829972
2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole
CID 59413426
3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile
CID 164803831
2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6,7-bis(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]phenyl]phenyl]-1,3-benzoxazole;2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6,7-bis(3-phenylphenyl)quinoxalin-2-yl]phenyl]phenyl]-1,3-benzoxazole;2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6,7-bis(4-phenylphenyl)quinoxalin-2-yl]phenyl]phenyl]-1,3-benzoxazole;2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6,7-bis(9,9'-spirobi[fluorene]-2-yl)quinoxalin-2-yl]phenyl]phenyl]-1,3-benzoxazole
CID 158826530

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 164803799) is 2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cccc(-c5cc(-c6nc7ccccc7o6)cc(-c6nc7ccccc7o6)c5)c4)c3)cc21.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is GBDJHVNXAZCOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2O2/c1-47(2)39-16-4-3-15-37(39)38-22-21-33(28-40(38)47)31-13-9-11-29(23-31)30-12-10-14-32(24-30)34-25-35(45-48-41-17-5-7-19-43(41)50-45)27-36(26-34)46-49-42-18-6-8-20-44(42)51-46/h3-28H,1-2H3.
What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 656.79 g/mol, XLogP of 12.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164803799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).