6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran

C42H26O — CID 165169697

IUPAC6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4oc5c(-c6ccc7ccccc7c6)cccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C42H26O/c1-2-12-28(13-3-1)40-33-15-6-8-17-35(33)41(36-18-9-7-16-34(36)40)31-23-24-39-38(26-31)37-20-10-19-32(42(37)43-39)30-22-21-27-11-4-5-14-29(27)25-30/h1-26H/i6D,7D,8D,9D,15D,16D,17D,18D
InChIKeyQRRIMQJPZMDBNH-SEUGGBKUSA-N
MW554.72 g/mol
LogP12.05
Rot. Bonds3

About 6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran

6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran (PubChem CID 165169697) has the molecular formula C42H26O and a molecular weight of 554.72 g/mol. Its IUPAC name is 6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
PubChem CID165169697
Molecular FormulaC42H26O
Molecular Weight554.72 g/mol
Exact Mass554.25
IUPAC Name6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4oc5c(-c6ccc7ccccc7c6)cccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C42H26O/c1-2-12-28(13-3-1)40-33-15-6-8-17-35(33)41(36-18-9-7-16-34(36)40)31-23-24-39-38(26-31)37-20-10-19-32(42(37)43-39)30-22-21-27-11-4-5-14-29(27)25-30/h1-26H/i6D,7D,8D,9D,15D,16D,17D,18D
InChIKeyQRRIMQJPZMDBNH-SEUGGBKUSA-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 ≤ 500554.72
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

2-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran
CID 155334995
2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
CID 171449649
2-naphthalen-2-yl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 167406300
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran
CID 165169832
8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153473731
8-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153473447
8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153473799
2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
CID 170663533
6-naphthalen-2-yl-3-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran
CID 167407103
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran
CID 143811483
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-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662499

Frequently Asked Questions

What is the IUPAC name of 6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran?
The IUPAC name of 6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran (CID 165169697) is 6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc4oc5c(-c6ccc7ccccc7c6)cccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].
What is the InChIKey of 6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran?
The InChIKey is QRRIMQJPZMDBNH-SEUGGBKUSA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-28(13-3-1)40-33-15-6-8-17-35(33)41(36-18-9-7-16-34(36)40)31-23-24-39-38(26-31)37-20-10-19-32(42(37)43-39)30-22-21-27-11-4-5-14-29(27)25-30/h1-26H/i6D,7D,8D,9D,15D,16D,17D,18D.
What are the key properties of 6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran?
6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran has a molecular weight of 554.72 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 6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 165169697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).