4,5,6,7-tetradeuterio-2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole

C41H28N2O2 — CID 164803847

IUPAC4,5,6,7-tetradeuterio-2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
SMILES[2H]c1c([2H])c([2H])c2oc(-c3cc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccccc6)ccc4-5)cc(-c4nc5c([2H])c([2H])c([2H])c([2H])c5o4)c3)nc2c1[2H]
InChIInChI=1S/C41H28N2O2/c1-41(2)33-23-26(25-10-4-3-5-11-25)16-18-31(33)32-19-17-27(24-34(32)41)28-20-29(39-42-35-12-6-8-14-37(35)44-39)22-30(21-28)40-43-36-13-7-9-15-38(36)45-40/h3-24H,1-2H3/i6D,7D,8D,9D,12D,13D,14D,15D
InChIKeyGWGRXVDVGPLSSI-VHOGMFLNSA-N
MW588.74 g/mol
LogP10.94
Rot. Bonds4

About 4,5,6,7-tetradeuterio-2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole

4,5,6,7-tetradeuterio-2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 164803847) has the molecular formula C41H28N2O2 and a molecular weight of 588.74 g/mol. Its IUPAC name is 4,5,6,7-tetradeuterio-2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name4,5,6,7-tetradeuterio-2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
PubChem CID164803847
Molecular FormulaC41H28N2O2
Molecular Weight588.74 g/mol
Exact Mass588.27
IUPAC Name4,5,6,7-tetradeuterio-2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
SMILES[2H]c1c([2H])c([2H])c2oc(-c3cc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccccc6)ccc4-5)cc(-c4nc5c([2H])c([2H])c([2H])c([2H])c5o4)c3)nc2c1[2H]
InChIInChI=1S/C41H28N2O2/c1-41(2)33-23-26(25-10-4-3-5-11-25)16-18-31(33)32-19-17-27(24-34(32)41)28-20-29(39-42-35-12-6-8-14-37(35)44-39)22-30(21-28)40-43-36-13-7-9-15-38(36)45-40/h3-24H,1-2H3/i6D,7D,8D,9D,12D,13D,14D,15D
InChIKeyGWGRXVDVGPLSSI-VHOGMFLNSA-N
XLogP10.94
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,5,6,7-tetradeuterio-2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole with MolForge

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Related Compounds

4,5,6,7-tetradeuterio-2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-yl)phenyl]-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 164803737
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-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803886
2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803799
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-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole
CID 164803998
2-(3,5-diphenylphenyl)-7-[4-[7-(3,5-diphenylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluorene
CID 58880913
2,7-bis(3,5-diphenylphenyl)-9,9-dimethylfluorene
CID 59217114
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-[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-[3-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164804030
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

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetradeuterio-2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 4,5,6,7-tetradeuterio-2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole (CID 164803847) is 4,5,6,7-tetradeuterio-2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 4,5,6,7-tetradeuterio-2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 4,5,6,7-tetradeuterio-2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole is [2H]c1c([2H])c([2H])c2oc(-c3cc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccccc6)ccc4-5)cc(-c4nc5c([2H])c([2H])c([2H])c([2H])c5o4)c3)nc2c1[2H].
What is the InChIKey of 4,5,6,7-tetradeuterio-2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole?
The InChIKey is GWGRXVDVGPLSSI-VHOGMFLNSA-N. The full InChI is InChI=1S/C41H28N2O2/c1-41(2)33-23-26(25-10-4-3-5-11-25)16-18-31(33)32-19-17-27(24-34(32)41)28-20-29(39-42-35-12-6-8-14-37(35)44-39)22-30(21-28)40-43-36-13-7-9-15-38(36)45-40/h3-24H,1-2H3/i6D,7D,8D,9D,12D,13D,14D,15D.
What are the key properties of 4,5,6,7-tetradeuterio-2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole?
4,5,6,7-tetradeuterio-2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 588.74 g/mol, XLogP of 10.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetradeuterio-2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164803847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).