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

C42H26O — CID 166587485

IUPAC1,2,3,4,6,8,9-heptadeuterio-7-[2,4,5,6,7,8-hexadeuterio-3-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4c([2H])c(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C42H26O/c1-2-12-27(13-3-1)41-34-17-6-8-19-36(34)42(37-20-9-7-18-35(37)41)30-24-28-14-4-5-15-31(28)38(25-30)29-22-23-33-32-16-10-11-21-39(32)43-40(33)26-29/h1-26H/i4D,5D,10D,11D,14D,15D,16D,21D,22D,23D,24D,25D,26D
InChIKeyRCBNWGPIXUKMBD-ZDZVJTCUSA-N
MW559.75 g/mol
LogP12.05
Rot. Bonds3

About 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

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 (PubChem CID 166587485) has the molecular formula C42H26O and a molecular weight of 559.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2,3,4,6,8,9-heptadeuterio-7-[2,4,5,6,7,8-hexadeuterio-3-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
PubChem CID166587485
Molecular FormulaC42H26O
Molecular Weight559.75 g/mol
Exact Mass559.28
IUPAC Name1,2,3,4,6,8,9-heptadeuterio-7-[2,4,5,6,7,8-hexadeuterio-3-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4c([2H])c(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C42H26O/c1-2-12-27(13-3-1)41-34-17-6-8-19-36(34)42(37-20-9-7-18-35(37)41)30-24-28-14-4-5-15-31(28)38(25-30)29-22-23-33-32-16-10-11-21-39(32)43-40(33)26-29/h1-26H/i4D,5D,10D,11D,14D,15D,16D,21D,22D,23D,24D,25D,26D
InChIKeyRCBNWGPIXUKMBD-ZDZVJTCUSA-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 ≤ 500559.75
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-[2,4,5,6,7,8-hexadeuterio-3-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran with MolForge

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Related Compounds

1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405719
1,2,3,4,5,6,7,8,10-nonadeuterio-9-[10-[1,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170663171
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-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran
CID 170662504
1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran
CID 167405469
1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
CID 167406955
1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 158009382
1,2,3,4,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-7-(10-phenylanthracen-9-yl)dibenzofuran
CID 170661708
1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 170664400
1,2,3,6,8,9-hexadeuterio-7-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran
CID 170662514
2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170664201
1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663477

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4c([2H])c(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 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?
The InChIKey is RCBNWGPIXUKMBD-ZDZVJTCUSA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-27(13-3-1)41-34-17-6-8-19-36(34)42(37-20-9-7-18-35(37)41)30-24-28-14-4-5-15-31(28)38(25-30)29-22-23-33-32-16-10-11-21-39(32)43-40(33)26-29/h1-26H/i4D,5D,10D,11D,14D,15D,16D,21D,22D,23D,24D,25D,26D.
What are the key properties of 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?
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 has a molecular weight of 559.75 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-[2,4,5,6,7,8-hexadeuterio-3-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran is sourced from PubChem (CID 166587485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).