2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran

C42H26O — CID 153436479

IUPAC2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccccc4)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4oc5ccccc5c4c3)c2c1[2H]
InChIInChI=1S/C42H26O/c1-2-12-27(13-3-1)29-23-24-37(31-15-5-4-14-30(29)31)42-35-19-8-6-17-33(35)41(34-18-7-9-20-36(34)42)28-22-25-40-38(26-28)32-16-10-11-21-39(32)43-40/h1-26H/i6D,7D,8D,9D,17D,18D,19D,20D
InChIKeyCOMGZZJXOJPTNV-DZBVGMEWSA-N
MW554.72 g/mol
LogP12.05
Rot. Bonds3

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

2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran (PubChem CID 153436479) has the molecular formula C42H26O and a molecular weight of 554.72 g/mol. Its IUPAC name is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
PubChem CID153436479
Molecular FormulaC42H26O
Molecular Weight554.72 g/mol
Exact Mass554.25
IUPAC Name2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccccc4)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4oc5ccccc5c4c3)c2c1[2H]
InChIInChI=1S/C42H26O/c1-2-12-27(13-3-1)29-23-24-37(31-15-5-4-14-30(29)31)42-35-19-8-6-17-33(35)41(34-18-7-9-20-36(34)42)28-22-25-40-38(26-28)32-16-10-11-21-39(32)43-40/h1-26H/i6D,7D,8D,9D,17D,18D,19D,20D
InChIKeyCOMGZZJXOJPTNV-DZBVGMEWSA-N
XLogP12.05
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 512.05
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-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran
CID 176646920
2-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170654038
2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 167407319
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran;2-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran;2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 160983299
2-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran
CID 164737887
2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 153474857
2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran;2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran;2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzofuran
CID 159660097
7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 176751785
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]dibenzofuran;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
CID 167592116
2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-phenyldibenzofuran
CID 153474920
2-phenyl-8-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663547
2-dibenzofuran-2-yl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran
CID 165169787

Frequently Asked Questions

What is the IUPAC name of 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran (CID 153436479) is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccccc4)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4oc5ccccc5c4c3)c2c1[2H].
What is the InChIKey of 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran?
The InChIKey is COMGZZJXOJPTNV-DZBVGMEWSA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-27(13-3-1)29-23-24-37(31-15-5-4-14-30(29)31)42-35-19-8-6-17-33(35)41(34-18-7-9-20-36(34)42)28-22-25-40-38(26-28)32-16-10-11-21-39(32)43-40/h1-26H/i6D,7D,8D,9D,17D,18D,19D,20D.
What are the key properties of 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran?
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 554.72 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 153436479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).