1-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-methyldibenzofuran

C43H28O — CID 171449643

IUPAC1-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-methyldibenzofuran
SMILES[2H]c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6oc7c(C)cccc7c56)c5ccccc45)cc3)ccc2c1
InChIInChI=1S/C43H28O/c1-27-10-8-18-38-42-37(17-9-19-39(42)44-43(27)38)41-35-15-6-4-13-33(35)40(34-14-5-7-16-36(34)41)30-23-20-29(21-24-30)32-25-22-28-11-2-3-12-31(28)26-32/h2-26H,1H3/i2D
InChIKeyVGAWYIKDFQUPJZ-VMNATFBRSA-N
MW561.70 g/mol
LogP12.36
Rot. Bonds3

About 1-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-methyldibenzofuran

1-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-methyldibenzofuran (PubChem CID 171449643) has the molecular formula C43H28O and a molecular weight of 561.70 g/mol. Its IUPAC name is 1-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-methyldibenzofuran.

Molecular Properties

Compound Name1-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-methyldibenzofuran
PubChem CID171449643
Molecular FormulaC43H28O
Molecular Weight561.70 g/mol
Exact Mass561.22
IUPAC Name1-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-methyldibenzofuran
SMILES[2H]c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6oc7c(C)cccc7c56)c5ccccc45)cc3)ccc2c1
InChIInChI=1S/C43H28O/c1-27-10-8-18-38-42-37(17-9-19-39(42)44-43(27)38)41-35-15-6-4-13-33(35)40(34-14-5-7-16-36(34)41)30-23-20-29(21-24-30)32-25-22-28-11-2-3-12-31(28)26-32/h2-26H,1H3/i2D
InChIKeyVGAWYIKDFQUPJZ-VMNATFBRSA-N
XLogP12.36
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 512.36
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-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzofuran
CID 170653754
1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-methyldibenzofuran
CID 171449387
7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 171449377
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153473719
7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-3-phenylnaphtho[1,2-b][1]benzofuran
CID 177072178
2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
CID 171449649
3-phenyl-7-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170654064
1-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-7-propan-2-yldibenzofuran
CID 171449473
1-(10-deuterioanthracen-9-yl)-6-(10-phenylanthracen-9-yl)dibenzofuran;6-(10-naphthalen-1-ylanthracen-9-yl)-1-(10-phenylanthracen-9-yl)dibenzofuran;6-(10-naphthalen-2-ylanthracen-9-yl)-1-(10-phenylanthracen-9-yl)dibenzofuran;6-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-1-(10-phenylanthracen-9-yl)dibenzofuran;1-(10-phenylanthracen-9-yl)-6-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran;1-(10-phenylanthracen-9-yl)-6-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 158529247
1,2,3,4-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 176786276
6-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405242
7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653986

Frequently Asked Questions

What is the IUPAC name of 1-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-methyldibenzofuran?
The IUPAC name of 1-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-methyldibenzofuran (CID 171449643) is 1-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-methyldibenzofuran.
What is the SMILES notation for 1-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-methyldibenzofuran?
The canonical SMILES for 1-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-methyldibenzofuran is [2H]c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6oc7c(C)cccc7c56)c5ccccc45)cc3)ccc2c1.
What is the InChIKey of 1-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-methyldibenzofuran?
The InChIKey is VGAWYIKDFQUPJZ-VMNATFBRSA-N. The full InChI is InChI=1S/C43H28O/c1-27-10-8-18-38-42-37(17-9-19-39(42)44-43(27)38)41-35-15-6-4-13-33(35)40(34-14-5-7-16-36(34)41)30-23-20-29(21-24-30)32-25-22-28-11-2-3-12-31(28)26-32/h2-26H,1H3/i2D.
What are the key properties of 1-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-methyldibenzofuran?
1-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-methyldibenzofuran has a molecular weight of 561.70 g/mol, XLogP of 12.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-methyldibenzofuran is sourced from PubChem (CID 171449643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).