1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran

C82H50O — CID 159718108

IUPAC1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c3c4c56)c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c3c4c56)c2[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c2c(-c3ccc4oc5ccccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[2H]
InChIInChI=1S/C44H26.C38H24O/c1-2-6-27(7-3-1)34-24-35(37-20-16-32-14-12-28-8-4-10-30-18-22-39(37)43(32)41(28)30)26-36(25-34)38-21-17-33-15-13-29-9-5-11-31-19-23-40(38)44(33)42(29)31;1-2-10-25(11-3-1)26-18-20-27(21-19-26)37-30-13-4-6-15-32(30)38(33-16-7-5-14-31(33)37)28-22-23-36-34(24-28)29-12-8-9-17-35(29)39-36/h1-26H;1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D;4D,5D,6D,7D,13D,14D,15D,16D
InChIKeyMZRMRBMOMDGMIN-DZKWQLJRSA-N
MW1085.51 g/mol
LogP23.38
Rot. Bonds6

About 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 159718108) has the molecular formula C82H50O and a molecular weight of 1085.51 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
PubChem CID159718108
Molecular FormulaC82H50O
Molecular Weight1085.51 g/mol
Exact Mass1084.60
IUPAC Name1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c3c4c56)c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c3c4c56)c2[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c2c(-c3ccc4oc5ccccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[2H]
InChIInChI=1S/C44H26.C38H24O/c1-2-6-27(7-3-1)34-24-35(37-20-16-32-14-12-28-8-4-10-30-18-22-39(37)43(32)41(28)30)26-36(25-34)38-21-17-33-15-13-29-9-5-11-31-19-23-40(38)44(33)42(29)31;1-2-10-25(11-3-1)26-18-20-27(21-19-26)37-30-13-4-6-15-32(30)38(33-16-7-5-14-31(33)37)28-22-23-36-34(24-28)29-12-8-9-17-35(29)39-36/h1-26H;1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D;4D,5D,6D,7D,13D,14D,15D,16D
InChIKeyMZRMRBMOMDGMIN-DZKWQLJRSA-N
XLogP23.38
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.51
LogP ≤ 523.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran with MolForge

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Related Compounds

2-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylanthracen-9-yl]dibenzofuran
CID 171420721
1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]pyrene
CID 159718110
2-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran
CID 170662535
2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 153474857
2-[1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 171421017
2-[10-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170663689
2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-phenyldibenzofuran
CID 153474920
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran
CID 153474890
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(4-phenylphenyl)dibenzofuran
CID 167626488
7-phenyl-2-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 167406972
9-[1,3,4,5,6,8-hexadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;9-[2,3,4,6,7,8-hexadeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene;2-(10-phenylanthracen-9-yl)dibenzofuran
CID 167583750
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-8-phenyldibenzofuran
CID 167406995

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 159718108) is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c3c4c56)c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c3c4c56)c2[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c2c(-c3ccc4oc5ccccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[2H].
What is the InChIKey of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The InChIKey is MZRMRBMOMDGMIN-DZKWQLJRSA-N. The full InChI is InChI=1S/C44H26.C38H24O/c1-2-6-27(7-3-1)34-24-35(37-20-16-32-14-12-28-8-4-10-30-18-22-39(37)43(32)41(28)30)26-36(25-34)38-21-17-33-15-13-29-9-5-11-31-19-23-40(38)44(33)42(29)31;1-2-10-25(11-3-1)26-18-20-27(21-19-26)37-30-13-4-6-15-32(30)38(33-16-7-5-14-31(33)37)28-22-23-36-34(24-28)29-12-8-9-17-35(29)39-36/h1-26H;1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D;4D,5D,6D,7D,13D,14D,15D,16D.
What are the key properties of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 1085.51 g/mol, XLogP of 23.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 159718108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).