4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

C53H36O — CID 171045498

IUPAC4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3ccc4c(c3)-c3cccc5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])ccc(c35)O4)cc(-c3ccc4c(c3)C(C)(C)c3cc5ccccc5cc3-4)c2)c([2H])c1[2H]
InChIInChI=1S/C53H36O/c1-53(2)48-32-38(20-22-43(48)46-29-35-16-9-10-17-36(35)31-49(46)53)41-27-39(33-12-5-3-6-13-33)26-40(28-41)37-21-24-50-47(30-37)45-19-11-18-44-42(34-14-7-4-8-15-34)23-25-51(54-50)52(44)45/h3-32H,1-2H3/i3D,4D,5D,6D,7D,8D,12D,13D,14D,15D
InChIKeyJZDRWJMDNJUURI-WIHXYCLPSA-N
MW698.93 g/mol
LogP14.74
Rot. Bonds4

About 4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (PubChem CID 171045498) has the molecular formula C53H36O and a molecular weight of 698.93 g/mol. Its IUPAC name is 4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

Molecular Properties

Compound Name4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
PubChem CID171045498
Molecular FormulaC53H36O
Molecular Weight698.93 g/mol
Exact Mass698.34
IUPAC Name4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3ccc4c(c3)-c3cccc5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])ccc(c35)O4)cc(-c3ccc4c(c3)C(C)(C)c3cc5ccccc5cc3-4)c2)c([2H])c1[2H]
InChIInChI=1S/C53H36O/c1-53(2)48-32-38(20-22-43(48)46-29-35-16-9-10-17-36(35)31-49(46)53)41-27-39(33-12-5-3-6-13-33)26-40(28-41)37-21-24-50-47(30-37)45-19-11-18-44-42(34-14-7-4-8-15-34)23-25-51(54-50)52(44)45/h3-32H,1-2H3/i3D,4D,5D,6D,7D,8D,12D,13D,14D,15D
InChIKeyJZDRWJMDNJUURI-WIHXYCLPSA-N
XLogP14.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.93
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene with MolForge

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Related Compounds

4-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045084
12-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045729
4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-phenylphenyl]-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045033
4-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171044690
12-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,5,6-tetradeuterio-4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171044547
4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 171046100
15-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 171045941
4-(1,2,3,4,5,6-hexadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 177127617
4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170031270
12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171044871
4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164937044
4-(2,3,4,5,6-pentadeuteriophenyl)-15-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 171045170

Frequently Asked Questions

What is the IUPAC name of 4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The IUPAC name of 4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 171045498) is 4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.
What is the SMILES notation for 4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The canonical SMILES for 4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is [2H]c1c([2H])c([2H])c(-c2cc(-c3ccc4c(c3)-c3cccc5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])ccc(c35)O4)cc(-c3ccc4c(c3)C(C)(C)c3cc5ccccc5cc3-4)c2)c([2H])c1[2H].
What is the InChIKey of 4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The InChIKey is JZDRWJMDNJUURI-WIHXYCLPSA-N. The full InChI is InChI=1S/C53H36O/c1-53(2)48-32-38(20-22-43(48)46-29-35-16-9-10-17-36(35)31-49(46)53)41-27-39(33-12-5-3-6-13-33)26-40(28-41)37-21-24-50-47(30-37)45-19-11-18-44-42(34-14-7-4-8-15-34)23-25-51(54-50)52(44)45/h3-32H,1-2H3/i3D,4D,5D,6D,7D,8D,12D,13D,14D,15D.
What are the key properties of 4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene has a molecular weight of 698.93 g/mol, XLogP of 14.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is sourced from PubChem (CID 171045498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).