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

C44H28O — CID 170662454

IUPAC1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4-c4ccccc4)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)41-34-18-7-9-20-36(34)43(37-21-10-8-19-35(37)41)39-28-27-38-33-17-11-12-22-40(33)45-44(38)42(39)31-15-5-2-6-16-31/h1-28H/i1D,3D,4D,11D,12D,13D,14D,17D,22D,27D,28D
InChIKeyLKHDMNLZQINJEI-QKIRNBCRSA-N
MW583.77 g/mol
LogP12.56
Rot. Bonds4

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

1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran (PubChem CID 170662454) has the molecular formula C44H28O and a molecular weight of 583.77 g/mol. Its IUPAC name is 1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran.

Molecular Properties

Compound Name1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
PubChem CID170662454
Molecular FormulaC44H28O
Molecular Weight583.77 g/mol
Exact Mass583.28
IUPAC Name1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4-c4ccccc4)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)41-34-18-7-9-20-36(34)43(37-21-10-8-19-35(37)41)39-28-27-38-33-17-11-12-22-40(33)45-44(38)42(39)31-15-5-2-6-16-31/h1-28H/i1D,3D,4D,11D,12D,13D,14D,17D,22D,27D,28D
InChIKeyLKHDMNLZQINJEI-QKIRNBCRSA-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 ≤ 500583.77
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

1,2,3,4,8,9-hexadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran
CID 170664023
1,2,3,4,7,8,9-heptadeuterio-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167405399
1,2,3,4,7,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662043
1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167406783
7,8,9,10-tetradeuterio-5-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 176840786
1,2,3,4-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 176786272
1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-4-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167406147
3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-4-phenyldibenzofuran
CID 170662489
1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 170664400
1,2,3,4,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664291
1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-deuteriophenyl)phenyl]anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 171420638
1,2,3,4,7,9-hexadeuterio-6-phenyl-8-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170664325

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran?
The IUPAC name of 1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran (CID 170662454) is 1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran.
What is the SMILES notation for 1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran?
The canonical SMILES for 1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4-c4ccccc4)c4ccccc34)cc2)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran?
The InChIKey is LKHDMNLZQINJEI-QKIRNBCRSA-N. The full InChI is InChI=1S/C44H28O/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)41-34-18-7-9-20-36(34)43(37-21-10-8-19-35(37)41)39-28-27-38-33-17-11-12-22-40(33)45-44(38)42(39)31-15-5-2-6-16-31/h1-28H/i1D,3D,4D,11D,12D,13D,14D,17D,22D,27D,28D.
What are the key properties of 1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran?
1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran has a molecular weight of 583.77 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 1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran is sourced from PubChem (CID 170662454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).