1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran

C42H26O — CID 167406955

IUPAC1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c5ccccc45)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C42H26O/c1-2-12-31-27(10-1)11-9-18-32(31)28-20-22-29(23-21-28)41-35-14-3-5-16-37(35)42(38-17-6-4-15-36(38)41)30-24-25-34-33-13-7-8-19-39(33)43-40(34)26-30/h1-26H/i7D,8D,13D,19D,24D,25D,26D
InChIKeyWRIVQPWIQIOLRK-HHZGNFFJSA-N
MW553.71 g/mol
LogP12.05
Rot. Bonds3

About 1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran

1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 167406955) has the molecular formula C42H26O and a molecular weight of 553.71 g/mol. Its IUPAC name is 1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
PubChem CID167406955
Molecular FormulaC42H26O
Molecular Weight553.71 g/mol
Exact Mass553.24
IUPAC Name1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c5ccccc45)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C42H26O/c1-2-12-31-27(10-1)11-9-18-32(31)28-20-22-29(23-21-28)41-35-14-3-5-16-37(35)42(38-17-6-4-15-36(38)41)30-24-25-34-33-13-7-8-19-39(33)43-40(34)26-30/h1-26H/i7D,8D,13D,19D,24D,25D,26D
InChIKeyWRIVQPWIQIOLRK-HHZGNFFJSA-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 ≤ 500553.71
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'}

Analyze 1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
CID 167405471
1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran
CID 170662504
1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
CID 166587422
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167406674
1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405719
1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran
CID 167405866
1,2,3,4,6,8,9-heptadeuterio-7-[2,4,5,6,7,8-hexadeuterio-3-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 166587485
1,3,4,6,7,8,9,10,11-nonadeuterio-2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;1,3,4,6,7,8,9,10,11-nonadeuterio-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 159976041
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-dideuteriophenyl)anthracen-9-yl]dibenzofuran
CID 167406440
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracene
CID 153473902
1,2,4,6,8,9-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662978
1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran
CID 167405469

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran (CID 167406955) is 1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c5ccccc45)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran?
The InChIKey is WRIVQPWIQIOLRK-HHZGNFFJSA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-31-27(10-1)11-9-18-32(31)28-20-22-29(23-21-28)41-35-14-3-5-16-37(35)42(38-17-6-4-15-36(38)41)30-24-25-34-33-13-7-8-19-39(33)43-40(34)26-30/h1-26H/i7D,8D,13D,19D,24D,25D,26D.
What are the key properties of 1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran?
1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 553.71 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 1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 167406955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).