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

C46H30N2O2 — CID 164803807

IUPAC2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-1,3-benzoxazole
SMILESCC1(c2ccccc2)c2ccccc2-c2cc(-c3cccc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)c3)ccc21
InChIInChI=1S/C46H30N2O2/c1-46(35-14-3-2-4-15-35)38-17-6-5-16-36(38)37-28-31(22-23-39(37)46)29-12-11-13-30(24-29)32-25-33(44-47-40-18-7-9-20-42(40)49-44)27-34(26-32)45-48-41-19-8-10-21-43(41)50-45/h2-28H,1H3
InChIKeyIBJKDVLTUOQHHG-UHFFFAOYSA-N
MW642.76 g/mol
LogP11.97
Rot. Bonds5

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

2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-1,3-benzoxazole (PubChem CID 164803807) has the molecular formula C46H30N2O2 and a molecular weight of 642.76 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-1,3-benzoxazole
PubChem CID164803807
Molecular FormulaC46H30N2O2
Molecular Weight642.76 g/mol
Exact Mass642.23
IUPAC Name2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-1,3-benzoxazole
SMILESCC1(c2ccccc2)c2ccccc2-c2cc(-c3cccc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)c3)ccc21
InChIInChI=1S/C46H30N2O2/c1-46(35-14-3-2-4-15-35)38-17-6-5-16-36(38)37-28-31(22-23-39(37)46)29-12-11-13-30(24-29)32-25-33(44-47-40-18-7-9-20-42(40)49-44)27-34(26-32)45-48-41-19-8-10-21-43(41)50-45/h2-28H,1H3
InChIKeyIBJKDVLTUOQHHG-UHFFFAOYSA-N
XLogP11.97
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1,3-benzoxazol-2-yl)-5-[9,9-dimethyl-6-(9-methyl-9-phenylfluoren-2-yl)fluoren-1-yl]phenyl]-1,3-benzoxazole
CID 164803962
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole
CID 164803867
2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803799
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole
CID 164783955
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-(10-phenylspiro[acridine-9,9'-fluorene]-3'-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164783879
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-[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-(1,3-benzoxazol-2-yl)-5-[3-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803933
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
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-(2,3-dihydro-1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole
CID 167132227

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-1,3-benzoxazole (CID 164803807) is 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-1,3-benzoxazole is CC1(c2ccccc2)c2ccccc2-c2cc(-c3cccc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)c3)ccc21.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is IBJKDVLTUOQHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2O2/c1-46(35-14-3-2-4-15-35)38-17-6-5-16-36(38)37-28-31(22-23-39(37)46)29-12-11-13-30(24-29)32-25-33(44-47-40-18-7-9-20-42(40)49-44)27-34(26-32)45-48-41-19-8-10-21-43(41)50-45/h2-28H,1H3.
What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-1,3-benzoxazole?
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 642.76 g/mol, XLogP of 11.97, 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-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164803807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).