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

C38H24O — CID 170662464

IUPAC1,2,3,4,6,7,9-heptadeuterio-8-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c4c3[2H])c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C38H24O/c1-2-12-25(13-3-1)27-14-4-5-16-29(27)38-32-19-8-6-17-30(32)37(31-18-7-9-20-33(31)38)26-22-23-36-34(24-26)28-15-10-11-21-35(28)39-36/h1-24H/i1D,2D,3D,10D,11D,12D,13D,15D,21D,22D,23D,24D
InChIKeyLRSXQLJIYQUNQE-VMEWQCOBSA-N
MW508.68 g/mol
LogP10.89
Rot. Bonds3

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

1,2,3,4,6,7,9-heptadeuterio-8-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 170662464) has the molecular formula C38H24O and a molecular weight of 508.68 g/mol. Its IUPAC name is 1,2,3,4,6,7,9-heptadeuterio-8-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1,2,3,4,6,7,9-heptadeuterio-8-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
PubChem CID170662464
Molecular FormulaC38H24O
Molecular Weight508.68 g/mol
Exact Mass508.26
IUPAC Name1,2,3,4,6,7,9-heptadeuterio-8-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c4c3[2H])c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C38H24O/c1-2-12-25(13-3-1)27-14-4-5-16-29(27)38-32-19-8-6-17-30(32)37(31-18-7-9-20-33(31)38)26-22-23-36-34(24-26)28-15-10-11-21-35(28)39-36/h1-24H/i1D,2D,3D,10D,11D,12D,13D,15D,21D,22D,23D,24D
InChIKeyLRSXQLJIYQUNQE-VMEWQCOBSA-N
XLogP10.89
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 170663337
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-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 167406167
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170664306
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170664428
1,3,4-trideuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 176786237
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-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
CID 166587422
1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 167406237
1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran
CID 167405469
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
1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5-trideuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 171452277
1,3,4,6,7,9-hexadeuterio-2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405906

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,9-heptadeuterio-8-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The IUPAC name of 1,2,3,4,6,7,9-heptadeuterio-8-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (CID 170662464) is 1,2,3,4,6,7,9-heptadeuterio-8-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1,2,3,4,6,7,9-heptadeuterio-8-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1,2,3,4,6,7,9-heptadeuterio-8-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c4c3[2H])c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,6,7,9-heptadeuterio-8-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The InChIKey is LRSXQLJIYQUNQE-VMEWQCOBSA-N. The full InChI is InChI=1S/C38H24O/c1-2-12-25(13-3-1)27-14-4-5-16-29(27)38-32-19-8-6-17-30(32)37(31-18-7-9-20-33(31)38)26-22-23-36-34(24-26)28-15-10-11-21-35(28)39-36/h1-24H/i1D,2D,3D,10D,11D,12D,13D,15D,21D,22D,23D,24D.
What are the key properties of 1,2,3,4,6,7,9-heptadeuterio-8-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
1,2,3,4,6,7,9-heptadeuterio-8-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran has a molecular weight of 508.68 g/mol, XLogP of 10.89, 3 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-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170662464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).