2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole

C50H36N2O2 — CID 164803998

IUPAC2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5cc(-c6nc7ccccc7o6)cc(-c6nc7ccccc7o6)c5)ccc3-4)cc21
InChIInChI=1S/C50H36N2O2/c1-49(2)39-12-6-5-11-35(39)36-20-17-29(26-40(36)49)30-18-21-37-38-22-19-31(28-42(38)50(3,4)41(37)27-30)32-23-33(47-51-43-13-7-9-15-45(43)53-47)25-34(24-32)48-52-44-14-8-10-16-46(44)54-48/h5-28H,1-4H3
InChIKeyIMNNZXIMRCDRMN-UHFFFAOYSA-N
MW696.85 g/mol
LogP13.25
Rot. Bonds4

About 2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole

2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 164803998) has the molecular formula C50H36N2O2 and a molecular weight of 696.85 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole
PubChem CID164803998
Molecular FormulaC50H36N2O2
Molecular Weight696.85 g/mol
Exact Mass696.28
IUPAC Name2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5cc(-c6nc7ccccc7o6)cc(-c6nc7ccccc7o6)c5)ccc3-4)cc21
InChIInChI=1S/C50H36N2O2/c1-49(2)39-12-6-5-11-35(39)36-20-17-29(26-40(36)49)30-18-21-37-38-22-19-31(28-42(38)50(3,4)41(37)27-30)32-23-33(47-51-43-13-7-9-15-45(43)53-47)25-34(24-32)48-52-44-14-8-10-16-46(44)54-48/h5-28H,1-4H3
InChIKeyIMNNZXIMRCDRMN-UHFFFAOYSA-N
XLogP13.25
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[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-[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-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70829972
3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile
CID 164803831
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-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803886
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-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]phenyl]-1,3-benzoxazole
CID 67888489

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 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) is 2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5cc(-c6nc7ccccc7o6)cc(-c6nc7ccccc7o6)c5)ccc3-4)cc21.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is IMNNZXIMRCDRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N2O2/c1-49(2)39-12-6-5-11-35(39)36-20-17-29(26-40(36)49)30-18-21-37-38-22-19-31(28-42(38)50(3,4)41(37)27-30)32-23-33(47-51-43-13-7-9-15-45(43)53-47)25-34(24-32)48-52-44-14-8-10-16-46(44)54-48/h5-28H,1-4H3.
What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole?
2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 696.85 g/mol, XLogP of 13.25, 4 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-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164803998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).