4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran

C40H22O2 — CID 51348613

IUPAC4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c(-c4cccc5c4oc4ccccc45)c([2H])c([2H])c4c([2H])c([2H])c(c1-c1cccc5c1oc1ccccc15)c2c43
InChIInChI=1S/C40H22O2/c1-3-13-35-27(7-1)33-11-5-9-31(39(33)41-35)25-19-15-23-18-22-30-26(20-16-24-17-21-29(25)37(23)38(24)30)32-10-6-12-34-28-8-2-4-14-36(28)42-40(32)34/h1-22H/i15D,16D,17D,18D,19D,20D,21D,22D
InChIKeyQKHRSOQPEOBXAJ-UFKOAQLDSA-N
MW542.66 g/mol
LogP11.72
Rot. Bonds2

About 4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran

4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran (PubChem CID 51348613) has the molecular formula C40H22O2 and a molecular weight of 542.66 g/mol. Its IUPAC name is 4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran.

Molecular Properties

Compound Name4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran
PubChem CID51348613
Molecular FormulaC40H22O2
Molecular Weight542.66 g/mol
Exact Mass542.21
IUPAC Name4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c(-c4cccc5c4oc4ccccc45)c([2H])c([2H])c4c([2H])c([2H])c(c1-c1cccc5c1oc1ccccc15)c2c43
InChIInChI=1S/C40H22O2/c1-3-13-35-27(7-1)33-11-5-9-31(39(33)41-35)25-19-15-23-18-22-30-26(20-16-24-17-21-29(25)37(23)38(24)30)32-10-6-12-34-28-8-2-4-14-36(28)42-40(32)34/h1-22H/i15D,16D,17D,18D,19D,20D,21D,22D
InChIKeyQKHRSOQPEOBXAJ-UFKOAQLDSA-N
XLogP11.72
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2,3,4,5,7,8,9,10-octadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]pyren-1-yl]dibenzofuran
CID 51348902
4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 153436636
2-dibenzofuran-4-yl-1-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran
CID 140831499
4-bromo-6-dibenzofuran-4-yldibenzofuran
CID 147905511
4-anthracen-9-yldibenzofuran
CID 167187282
2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
CID 171452702
4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene
CID 118564981
1,2,3,4,5,6,7,8-octadeuterio-9-[4-(2-dibenzofuran-4-ylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole
CID 177267771
2-dibenzofuran-1-yl-4-dibenzofuran-4-yl-6-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-1,3,5-triazine
CID 171057057
4-(4-dibenzofuran-4-ylphenyl)aniline
CID 58510844
4-(3-undecacyclo[30.16.0.02,7.08,25.010,23.011,16.017,22.026,31.034,47.035,40.041,46]octatetraconta-1(32),2,4,6,8(25),9,11,13,15,17,19,21,23,26,28,30,33,35,37,39,41,43,45,47-tetracosaenyl)dibenzofuran
CID 134429033
2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769914

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran?
The IUPAC name of 4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran (CID 51348613) is 4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran.
What is the SMILES notation for 4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran?
The canonical SMILES for 4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran is [2H]c1c([2H])c2c([2H])c([2H])c3c(-c4cccc5c4oc4ccccc45)c([2H])c([2H])c4c([2H])c([2H])c(c1-c1cccc5c1oc1ccccc15)c2c43.
What is the InChIKey of 4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran?
The InChIKey is QKHRSOQPEOBXAJ-UFKOAQLDSA-N. The full InChI is InChI=1S/C40H22O2/c1-3-13-35-27(7-1)33-11-5-9-31(39(33)41-35)25-19-15-23-18-22-30-26(20-16-24-17-21-29(25)37(23)38(24)30)32-10-6-12-34-28-8-2-4-14-36(28)42-40(32)34/h1-22H/i15D,16D,17D,18D,19D,20D,21D,22D.
What are the key properties of 4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran?
4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran has a molecular weight of 542.66 g/mol, XLogP of 11.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran is sourced from PubChem (CID 51348613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).