1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;2,3,4,6,7,8-hexadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran

C76H48O2 — CID 167649623

IUPAC1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;2,3,4,6,7,8-hexadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c45)c4c([2H])c([2H])c([2H])c([2H])c34)c2[2H])c([2H])c1[2H].[2H]c1cc2c(oc3c([2H])c([2H])c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c([2H])c5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c32)c([2H])c1[2H]
InChIInChI=1S/2C38H24O/c1-2-12-25(13-3-1)26-14-10-15-27(24-26)36-28-16-4-6-18-30(28)37(31-19-7-5-17-29(31)36)33-21-11-23-35-38(33)32-20-8-9-22-34(32)39-35;1-2-13-25(14-3-1)26-15-4-5-16-27(26)36-28-17-6-8-19-30(28)37(31-20-9-7-18-29(31)36)33-22-12-24-35-38(33)32-21-10-11-23-34(32)39-35/h2*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;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,22D,23D,24D
InChIKeyQJOVSDPEZRVMMZ-XKXLMRNXSA-N
MW1040.50 g/mol
LogP21.79
Rot. Bonds6

About 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;2,3,4,6,7,8-hexadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran

1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;2,3,4,6,7,8-hexadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 167649623) has the molecular formula C76H48O2 and a molecular weight of 1040.50 g/mol. Its IUPAC name is 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;2,3,4,6,7,8-hexadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;2,3,4,6,7,8-hexadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
PubChem CID167649623
Molecular FormulaC76H48O2
Molecular Weight1040.50 g/mol
Exact Mass1039.66
IUPAC Name1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;2,3,4,6,7,8-hexadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c45)c4c([2H])c([2H])c([2H])c([2H])c34)c2[2H])c([2H])c1[2H].[2H]c1cc2c(oc3c([2H])c([2H])c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c([2H])c5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c32)c([2H])c1[2H]
InChIInChI=1S/2C38H24O/c1-2-12-25(13-3-1)26-14-10-15-27(24-26)36-28-16-4-6-18-30(28)37(31-19-7-5-17-29(31)36)33-21-11-23-35-38(33)32-20-8-9-22-34(32)39-35;1-2-13-25(14-3-1)26-15-4-5-16-27(26)36-28-17-6-8-19-30(28)37(31-20-9-7-18-29(31)36)33-22-12-24-35-38(33)32-21-10-11-23-34(32)39-35/h2*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;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,22D,23D,24D
InChIKeyQJOVSDPEZRVMMZ-XKXLMRNXSA-N
XLogP21.79
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.50
LogP ≤ 521.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;2,3,4,6,7,8-hexadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran with MolForge

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Related Compounds

1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653700
1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 176639486
1,2,3,4,6,7,8-heptadeuterio-9-[4-[2,3,6,7-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 167406745
1,2,3,4,6,7,8-heptadeuterio-9-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 167406414
1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran;1,2,3,4,6,7,8-heptadeuterio-9-[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
CID 167582774
1,2,3,4,6,7,8-heptadeuterio-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 170653613
1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 153474894
1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170661740
1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170661893
1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7-heptadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran
CID 166587480
1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 153473779
1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,4,6,7,8,9-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]anthracen-9-yl]dibenzofuran
CID 170663265

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;2,3,4,6,7,8-hexadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;2,3,4,6,7,8-hexadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (CID 167649623) is 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;2,3,4,6,7,8-hexadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;2,3,4,6,7,8-hexadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;2,3,4,6,7,8-hexadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c45)c4c([2H])c([2H])c([2H])c([2H])c34)c2[2H])c([2H])c1[2H].[2H]c1cc2c(oc3c([2H])c([2H])c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c([2H])c5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c32)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;2,3,4,6,7,8-hexadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The InChIKey is QJOVSDPEZRVMMZ-XKXLMRNXSA-N. The full InChI is InChI=1S/2C38H24O/c1-2-12-25(13-3-1)26-14-10-15-27(24-26)36-28-16-4-6-18-30(28)37(31-19-7-5-17-29(31)36)33-21-11-23-35-38(33)32-20-8-9-22-34(32)39-35;1-2-13-25(14-3-1)26-15-4-5-16-27(26)36-28-17-6-8-19-30(28)37(31-20-9-7-18-29(31)36)33-22-12-24-35-38(33)32-21-10-11-23-34(32)39-35/h2*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;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,22D,23D,24D.
What are the key properties of 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;2,3,4,6,7,8-hexadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;2,3,4,6,7,8-hexadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran has a molecular weight of 1040.50 g/mol, XLogP of 21.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;2,3,4,6,7,8-hexadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 167649623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).