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

C39H26N4O2 — CID 164803910

IUPAC2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cnc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)nc3)cc21
InChIInChI=1S/C39H26N4O2/c1-39(2)30-10-4-3-9-28(30)29-16-15-23(20-31(29)39)27-21-40-36(41-22-27)24-17-25(37-42-32-11-5-7-13-34(32)44-37)19-26(18-24)38-43-33-12-6-8-14-35(33)45-38/h3-22H,1-2H3
InChIKeyRTAZUEOPOJZQFJ-UHFFFAOYSA-N
MW582.66 g/mol
LogP9.73
Rot. Bonds4

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

2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 164803910) has the molecular formula C39H26N4O2 and a molecular weight of 582.66 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID164803910
Molecular FormulaC39H26N4O2
Molecular Weight582.66 g/mol
Exact Mass582.21
IUPAC Name2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cnc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)nc3)cc21
InChIInChI=1S/C39H26N4O2/c1-39(2)30-10-4-3-9-28(30)29-16-15-23(20-31(29)39)27-21-40-36(41-22-27)24-17-25(37-42-32-11-5-7-13-34(32)44-37)19-26(18-24)38-43-33-12-6-8-14-35(33)45-38/h3-22H,1-2H3
InChIKeyRTAZUEOPOJZQFJ-UHFFFAOYSA-N
XLogP9.73
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803799
2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70829972
2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole
CID 170168600
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-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164804030
3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile
CID 164803831
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-(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-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole
CID 70830039
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole (CID 164803910) is 2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole is CC1(C)c2ccccc2-c2ccc(-c3cnc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)nc3)cc21.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is RTAZUEOPOJZQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N4O2/c1-39(2)30-10-4-3-9-28(30)29-16-15-23(20-31(29)39)27-21-40-36(41-22-27)24-17-25(37-42-32-11-5-7-13-34(32)44-37)19-26(18-24)38-43-33-12-6-8-14-35(33)45-38/h3-22H,1-2H3.
What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole?
2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 582.66 g/mol, XLogP of 9.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164803910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).