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

C42H26O — CID 170662504

IUPAC1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4c5ccccc5c(-c5cc(-c6ccccc6)c6ccccc6c5)c5ccccc45)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C42H26O/c1-2-12-27(13-3-1)38-25-30(24-28-14-4-5-15-31(28)38)42-36-19-8-6-17-34(36)41(35-18-7-9-20-37(35)42)29-22-23-33-32-16-10-11-21-39(32)43-40(33)26-29/h1-26H/i10D,11D,16D,21D,22D,23D,26D
InChIKeyLNLBNYOZDZFGSM-XOKXFGIKSA-N
MW553.71 g/mol
LogP12.05
Rot. Bonds3

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

1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran (PubChem CID 170662504) 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-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran
PubChem CID170662504
Molecular FormulaC42H26O
Molecular Weight553.71 g/mol
Exact Mass553.24
IUPAC Name1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4c5ccccc5c(-c5cc(-c6ccccc6)c6ccccc6c5)c5ccccc45)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C42H26O/c1-2-12-27(13-3-1)38-25-30(24-28-14-4-5-15-31(28)38)42-36-19-8-6-17-34(36)41(35-18-7-9-20-37(35)42)29-22-23-33-32-16-10-11-21-39(32)43-40(33)26-29/h1-26H/i10D,11D,16D,21D,22D,23D,26D
InChIKeyLNLBNYOZDZFGSM-XOKXFGIKSA-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'}

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Related Compounds

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-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
CID 170664175
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
1,2,3,4,6,8,9-heptadeuterio-7-[2,4,5,6,7,8-hexadeuterio-3-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 166587485
1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran
CID 167405469
1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
CID 167405471
1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 158009382
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
1,2,3,6,8,9-hexadeuterio-7-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran
CID 170662514
1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran
CID 153474907
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-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran (CID 170662504) is 1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4c5ccccc5c(-c5cc(-c6ccccc6)c6ccccc6c5)c5ccccc45)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran?
The InChIKey is LNLBNYOZDZFGSM-XOKXFGIKSA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-27(13-3-1)38-25-30(24-28-14-4-5-15-31(28)38)42-36-19-8-6-17-34(36)41(35-18-7-9-20-37(35)42)29-22-23-33-32-16-10-11-21-39(32)43-40(33)26-29/h1-26H/i10D,11D,16D,21D,22D,23D,26D.
What are the key properties of 1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran?
1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-phenylnaphthalen-2-yl)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-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170662504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).