1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran

C44H28O — CID 165169779

IUPAC1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3c(-c4ccccc4-c4ccccc4)ccc4oc5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C44H28O/c1-3-15-29(16-4-1)31-19-7-8-20-32(31)37-27-28-40-43(38-25-13-14-26-39(38)45-40)44(37)42-35-23-11-9-21-33(35)41(30-17-5-2-6-18-30)34-22-10-12-24-36(34)42/h1-28H/i9D,10D,11D,12D,21D,22D,23D,24D
InChIKeyQDYOLTKZPIFNSG-ZXIUVAIHSA-N
MW580.76 g/mol
LogP12.56
Rot. Bonds4

About 1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran

1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran (PubChem CID 165169779) has the molecular formula C44H28O and a molecular weight of 580.76 g/mol. Its IUPAC name is 1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran.

Molecular Properties

Compound Name1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran
PubChem CID165169779
Molecular FormulaC44H28O
Molecular Weight580.76 g/mol
Exact Mass580.26
IUPAC Name1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3c(-c4ccccc4-c4ccccc4)ccc4oc5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C44H28O/c1-3-15-29(16-4-1)31-19-7-8-20-32(31)37-27-28-40-43(38-25-13-14-26-39(38)45-40)44(37)42-35-23-11-9-21-33(35)41(30-17-5-2-6-18-30)34-22-10-12-24-36(34)42/h1-28H/i9D,10D,11D,12D,21D,22D,23D,24D
InChIKeyQDYOLTKZPIFNSG-ZXIUVAIHSA-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 ≤ 500580.76
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'}

Analyze 1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran with MolForge

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Related Compounds

1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 153474897
1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-phenyldibenzofuran;1-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167659493
2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran
CID 140831320
4-phenyl-1-(1,2,3,4-tetradeuterio-8,10-diphenylanthracen-9-yl)dibenzofuran
CID 165169672
1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[3,2-e][1]benzofuran
CID 176744305
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662227
1-phenyl-2-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653985
5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine
CID 165170010
1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2-phenylphenyl)dibenzofuran
CID 165169897
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
CID 153436479
2-dibenzofuran-1-yl-1-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 134164781
6,35-dioxanonacyclo[25.11.0.02,14.05,13.07,12.015,20.021,26.028,36.029,34]octatriaconta-1(27),2(14),3,5(13),7,9,11,15,17,19,21,23,25,28(36),29,31,33,37-octadecaene
CID 118655954

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran?
The IUPAC name of 1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran (CID 165169779) is 1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran.
What is the SMILES notation for 1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran?
The canonical SMILES for 1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3c(-c4ccccc4-c4ccccc4)ccc4oc5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].
What is the InChIKey of 1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran?
The InChIKey is QDYOLTKZPIFNSG-ZXIUVAIHSA-N. The full InChI is InChI=1S/C44H28O/c1-3-15-29(16-4-1)31-19-7-8-20-32(31)37-27-28-40-43(38-25-13-14-26-39(38)45-40)44(37)42-35-23-11-9-21-33(35)41(30-17-5-2-6-18-30)34-22-10-12-24-36(34)42/h1-28H/i9D,10D,11D,12D,21D,22D,23D,24D.
What are the key properties of 1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran?
1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran has a molecular weight of 580.76 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 1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran is sourced from PubChem (CID 165169779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).