1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran

C36H22O — CID 167405512

IUPAC1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
SMILES[2H]c1cc2c(-c3cccc4ccccc34)c3cc([2H])c([2H])cc3c(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c2cc1[2H]
InChIInChI=1S/C36H22O/c1-2-13-24-23(11-1)12-9-19-25(24)34-26-14-3-5-16-28(26)35(29-17-6-4-15-27(29)34)31-20-10-22-33-36(31)30-18-7-8-21-32(30)37-33/h1-22H/i3D,4D,5D,6D,7D,8D,10D,18D,20D,21D,22D
InChIKeyWGBJTHAGGCLSGQ-UKQWQEKFSA-N
MW481.64 g/mol
LogP10.38
Rot. Bonds2

About 1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran

1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran (PubChem CID 167405512) has the molecular formula C36H22O and a molecular weight of 481.64 g/mol. Its IUPAC name is 1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
PubChem CID167405512
Molecular FormulaC36H22O
Molecular Weight481.64 g/mol
Exact Mass481.24
IUPAC Name1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
SMILES[2H]c1cc2c(-c3cccc4ccccc34)c3cc([2H])c([2H])cc3c(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c2cc1[2H]
InChIInChI=1S/C36H22O/c1-2-13-24-23(11-1)12-9-19-25(24)34-26-14-3-5-16-28(26)35(29-17-6-4-15-27(29)34)31-20-10-22-33-36(31)30-18-7-8-21-32(30)37-33/h1-22H/i3D,4D,5D,6D,7D,8D,10D,18D,20D,21D,22D
InChIKeyWGBJTHAGGCLSGQ-UKQWQEKFSA-N
XLogP10.38
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 510.38
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

2,3,4-trideuterio-1-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 157221480
1,2,3,4,6,7,8-heptadeuterio-9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
CID 167406585
1,2,3,4,6,7,8-heptadeuterio-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 170653613
1,3,4,6,7,8-hexadeuterio-2-naphthalen-1-yl-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran
CID 166587647
1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653700
2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,3-b][1]benzofuran
CID 166501619
9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene
CID 167407356
1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7-heptadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran
CID 166587480
2,3,4,6,7,8-hexadeuterio-1-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167407350
1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,4,6,7,8,9-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]anthracen-9-yl]dibenzofuran
CID 170663265
1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran
CID 153436517
1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653606

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran?
The IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran (CID 167405512) is 1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran is [2H]c1cc2c(-c3cccc4ccccc34)c3cc([2H])c([2H])cc3c(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c2cc1[2H].
What is the InChIKey of 1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran?
The InChIKey is WGBJTHAGGCLSGQ-UKQWQEKFSA-N. The full InChI is InChI=1S/C36H22O/c1-2-13-24-23(11-1)12-9-19-25(24)34-26-14-3-5-16-28(26)35(29-17-6-4-15-27(29)34)31-20-10-22-33-36(31)30-18-7-8-21-32(30)37-33/h1-22H/i3D,4D,5D,6D,7D,8D,10D,18D,20D,21D,22D.
What are the key properties of 1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran?
1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran has a molecular weight of 481.64 g/mol, XLogP of 10.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7,8-heptadeuterio-9-(2,3,6,7-tetradeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 167405512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).