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

C42H26O — CID 170662899

IUPAC3-[10-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c(-c2ccc3ccccc3c2)c([2H])c(-c2c3ccccc3c(-c3ccc4c(c3)oc3ccccc34)c3ccccc23)c1[2H]
InChIInChI=1S/C42H26O/c1-2-11-28-24-30(21-20-27(28)10-1)29-12-9-13-31(25-29)41-35-15-3-5-17-37(35)42(38-18-6-4-16-36(38)41)32-22-23-34-33-14-7-8-19-39(33)43-40(34)26-32/h1-26H/i9D,12D,13D,25D
InChIKeyVTNPIDRCLNESQL-GHYCOMJMSA-N
MW550.69 g/mol
LogP12.05
Rot. Bonds3

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

3-[10-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 170662899) has the molecular formula C42H26O and a molecular weight of 550.69 g/mol. Its IUPAC name is 3-[10-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name3-[10-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
PubChem CID170662899
Molecular FormulaC42H26O
Molecular Weight550.69 g/mol
Exact Mass550.22
IUPAC Name3-[10-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c(-c2ccc3ccccc3c2)c([2H])c(-c2c3ccccc3c(-c3ccc4c(c3)oc3ccccc34)c3ccccc23)c1[2H]
InChIInChI=1S/C42H26O/c1-2-11-28-24-30(21-20-27(28)10-1)29-12-9-13-31(25-29)41-35-15-3-5-17-37(35)42(38-18-6-4-16-36(38)41)32-22-23-34-33-14-7-8-19-39(33)43-40(34)26-32/h1-26H/i9D,12D,13D,25D
InChIKeyVTNPIDRCLNESQL-GHYCOMJMSA-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 ≤ 500550.69
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

3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 153436594
3-[1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 166587556
3-[10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662980
3-naphthalen-2-yl-7-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran
CID 167405579
3-naphthalen-2-yldibenzofuran
CID 68932481
2-[4-(10-dibenzofuran-3-ylanthracen-9-yl)phenyl]-7-(10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 174315687
2-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-7-naphthalen-2-yldibenzofuran
CID 167406941
6-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 170688237
2-(2,3,6,7-tetradeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 167406624
3-[10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170662979
6-(10-naphthalen-2-ylanthracen-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 122426775
3-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphtho[2,3-b][1]benzofuran
CID 88569060

Frequently Asked Questions

What is the IUPAC name of 3-[10-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 3-[10-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran (CID 170662899) is 3-[10-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 3-[10-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 3-[10-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c(-c2ccc3ccccc3c2)c([2H])c(-c2c3ccccc3c(-c3ccc4c(c3)oc3ccccc34)c3ccccc23)c1[2H].
What is the InChIKey of 3-[10-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran?
The InChIKey is VTNPIDRCLNESQL-GHYCOMJMSA-N. The full InChI is InChI=1S/C42H26O/c1-2-11-28-24-30(21-20-27(28)10-1)29-12-9-13-31(25-29)41-35-15-3-5-17-37(35)42(38-18-6-4-16-36(38)41)32-22-23-34-33-14-7-8-19-39(33)43-40(34)26-32/h1-26H/i9D,12D,13D,25D.
What are the key properties of 3-[10-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran?
3-[10-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 550.69 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 3-[10-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170662899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).