2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran

C44H28O — CID 170664072

IUPAC2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4ccccc4c(-c4cccc(-c5ccc6oc7ccccc7c6c5)c4)c4ccccc34)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)43-36-16-4-6-18-38(36)44(39-19-7-5-17-37(39)43)34-14-10-13-32(27-34)33-25-26-42-40(28-33)35-15-8-9-20-41(35)45-42/h1-28H/i1D,2D,3D,11D,12D,21D,22D,23D,24D
InChIKeyKGWQOJVZTNPSRB-KSVLMLOESA-N
MW581.76 g/mol
LogP12.56
Rot. Bonds4

About 2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran

2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 170664072) has the molecular formula C44H28O and a molecular weight of 581.76 g/mol. Its IUPAC name is 2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

Compound Name2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
PubChem CID170664072
Molecular FormulaC44H28O
Molecular Weight581.76 g/mol
Exact Mass581.27
IUPAC Name2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4ccccc4c(-c4cccc(-c5ccc6oc7ccccc7c6c5)c4)c4ccccc34)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)43-36-16-4-6-18-38(36)44(39-19-7-5-17-37(39)43)34-14-10-13-32(27-34)33-25-26-42-40(28-33)35-15-8-9-20-41(35)45-42/h1-28H/i1D,2D,3D,11D,12D,21D,22D,23D,24D
InChIKeyKGWQOJVZTNPSRB-KSVLMLOESA-N
XLogP12.56
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.76
LogP ≤ 512.56
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

2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662569
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663486
2-[2,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 170653989
7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662706
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662216
2-[2,3,4,6-tetradeuterio-5-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 170663536
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
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170663275
3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664321
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 161049408
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653669

Frequently Asked Questions

What is the IUPAC name of 2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?
The IUPAC name of 2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran (CID 170664072) is 2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran.
What is the SMILES notation for 2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?
The canonical SMILES for 2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4ccccc4c(-c4cccc(-c5ccc6oc7ccccc7c6c5)c4)c4ccccc34)c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?
The InChIKey is KGWQOJVZTNPSRB-KSVLMLOESA-N. The full InChI is InChI=1S/C44H28O/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)43-36-16-4-6-18-38(36)44(39-19-7-5-17-37(39)43)34-14-10-13-32(27-34)33-25-26-42-40(28-33)35-15-8-9-20-41(35)45-42/h1-28H/i1D,2D,3D,11D,12D,21D,22D,23D,24D.
What are the key properties of 2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?
2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 581.76 g/mol, XLogP of 12.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 170664072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).