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

C82H50O — CID 159718110

IUPAC1,2,3,4,6,7,9-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
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c5c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c2[2H])c([2H])c1[2H].[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4cc(-c5ccccc5)cc(-c5c([2H])c([2H])c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c5c6c78)c4)c4c([2H])c([2H])c(c1[2H])c2c34
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/i4D,5D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D
InChIKeyMZRMRBMOMDGMIN-HJYZZKEGSA-N
MW1093.56 g/mol
LogP23.38
Rot. Bonds6

About 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

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 (PubChem CID 159718110) has the molecular formula C82H50O and a molecular weight of 1093.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2,3,4,6,7,9-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
PubChem CID159718110
Molecular FormulaC82H50O
Molecular Weight1093.56 g/mol
Exact Mass1092.65
IUPAC Name1,2,3,4,6,7,9-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
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c5c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c2[2H])c([2H])c1[2H].[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4cc(-c5ccccc5)cc(-c5c([2H])c([2H])c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c5c6c78)c4)c4c([2H])c([2H])c(c1[2H])c2c34
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/i4D,5D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D
InChIKeyMZRMRBMOMDGMIN-HJYZZKEGSA-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 ≤ 5001093.56
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 1,2,3,4,6,7,9-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 with MolForge

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Related Compounds

1,2,3,4,6,7,9-heptadeuterio-8-[2-deuterio-6-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]dibenzofuran
CID 169007025
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
1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 158009382
1,3,4,6,7,9-hexadeuterio-2-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran
CID 166019424
1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 166587625
1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 153474926
1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran
CID 167405469
1,3,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170661741
1,2,4,6,7,9-hexadeuterio-3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405359
1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 167406167
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167406674
1,2,4,6,7,9-hexadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405899

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c5c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c2[2H])c([2H])c1[2H].[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4cc(-c5ccccc5)cc(-c5c([2H])c([2H])c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c5c6c78)c4)c4c([2H])c([2H])c(c1[2H])c2c34.
What is the InChIKey of 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?
The InChIKey is MZRMRBMOMDGMIN-HJYZZKEGSA-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/i4D,5D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D.
What are the key properties of 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?
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 has a molecular weight of 1093.56 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 1,2,3,4,6,7,9-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 is sourced from PubChem (CID 159718110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).