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

C47H30N2O3 — CID 164803737

IUPAC4,5,6,7-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
SMILES[2H]c1c([2H])c([2H])c2oc(-c3cc(-c4cccc(-c5ccc6c(c5)C(C)(C)c5cc7oc8ccccc8c7cc5-6)c4)cc(-c4nc5c([2H])c([2H])c([2H])c([2H])c5o4)c3)nc2c1[2H]
InChIInChI=1S/C47H30N2O3/c1-47(2)37-24-29(18-19-33(37)35-25-36-34-12-3-6-15-41(34)50-44(36)26-38(35)47)27-10-9-11-28(20-27)30-21-31(45-48-39-13-4-7-16-42(39)51-45)23-32(22-30)46-49-40-14-5-8-17-43(40)52-46/h3-26H,1-2H3/i4D,5D,7D,8D,13D,14D,16D,17D
InChIKeyYEJDVNCCKBUBNH-IPCMLPKISA-N
MW678.82 g/mol
LogP12.84
Rot. Bonds4

About 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

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 (PubChem CID 164803737) has the molecular formula C47H30N2O3 and a molecular weight of 678.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5,6,7-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
PubChem CID164803737
Molecular FormulaC47H30N2O3
Molecular Weight678.82 g/mol
Exact Mass678.28
IUPAC Name4,5,6,7-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
SMILES[2H]c1c([2H])c([2H])c2oc(-c3cc(-c4cccc(-c5ccc6c(c5)C(C)(C)c5cc7oc8ccccc8c7cc5-6)c4)cc(-c4nc5c([2H])c([2H])c([2H])c([2H])c5o4)c3)nc2c1[2H]
InChIInChI=1S/C47H30N2O3/c1-47(2)37-24-29(18-19-33(37)35-25-36-34-12-3-6-15-41(34)50-44(36)26-38(35)47)27-10-9-11-28(20-27)30-21-31(45-48-39-13-4-7-16-42(39)51-45)23-32(22-30)46-49-40-14-5-8-17-43(40)52-46/h3-26H,1-2H3/i4D,5D,7D,8D,13D,14D,16D,17D
InChIKeyYEJDVNCCKBUBNH-IPCMLPKISA-N
XLogP12.84
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 134218012
7,7-dimethyl-9-[3-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzofuran
CID 130189425
2-[3-[4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154602744
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-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803886
2-dibenzofuran-2-yl-4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 154602383
2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164804032
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-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole
CID 164803998
4-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyrimidine
CID 154602384

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c2oc(-c3cc(-c4cccc(-c5ccc6c(c5)C(C)(C)c5cc7oc8ccccc8c7cc5-6)c4)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-[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?
The InChIKey is YEJDVNCCKBUBNH-IPCMLPKISA-N. The full InChI is InChI=1S/C47H30N2O3/c1-47(2)37-24-29(18-19-33(37)35-25-36-34-12-3-6-15-41(34)50-44(36)26-38(35)47)27-10-9-11-28(20-27)30-21-31(45-48-39-13-4-7-16-42(39)51-45)23-32(22-30)46-49-40-14-5-8-17-43(40)52-46/h3-26H,1-2H3/i4D,5D,7D,8D,13D,14D,16D,17D.
What are the key properties of 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?
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 has a molecular weight of 678.82 g/mol, XLogP of 12.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164803737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).