9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran

C42H26O — CID 170653982

IUPAC9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4ccc5c(c4)oc4c6ccccc6ccc54)c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C42H26O/c1-2-11-27(12-3-1)29-14-10-15-30(25-29)40-34-17-6-8-19-36(34)41(37-20-9-7-18-35(37)40)31-22-23-33-38-24-21-28-13-4-5-16-32(28)42(38)43-39(33)26-31/h1-26H/i1D,2D,3D,11D,12D
InChIKeySXOUHJODXSOIPH-QJJXXHCMSA-N
MW551.70 g/mol
LogP12.05
Rot. Bonds3

About 9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran

9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 170653982) has the molecular formula C42H26O and a molecular weight of 551.70 g/mol. Its IUPAC name is 9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
PubChem CID170653982
Molecular FormulaC42H26O
Molecular Weight551.70 g/mol
Exact Mass551.23
IUPAC Name9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4ccc5c(c4)oc4c6ccccc6ccc54)c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C42H26O/c1-2-11-27(12-3-1)29-14-10-15-30(25-29)40-34-17-6-8-19-36(34)41(37-20-9-7-18-35(37)40)31-22-23-33-38-24-21-28-13-4-5-16-32(28)42(38)43-39(33)26-31/h1-26H/i1D,2D,3D,11D,12D
InChIKeySXOUHJODXSOIPH-QJJXXHCMSA-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 ≤ 500551.70
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

9-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153436430
9-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 90433768
9-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153436552
9-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170662421
9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 153436628
9-[10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 134487734
9-(10-naphthalen-2-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran;3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 158942554
8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153473731
7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653986
6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662888
7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662706
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

Frequently Asked Questions

What is the IUPAC name of 9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The IUPAC name of 9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 170653982) is 9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4ccc5c(c4)oc4c6ccccc6ccc54)c4ccccc34)c2)c([2H])c1[2H].
What is the InChIKey of 9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The InChIKey is SXOUHJODXSOIPH-QJJXXHCMSA-N. The full InChI is InChI=1S/C42H26O/c1-2-11-27(12-3-1)29-14-10-15-30(25-29)40-34-17-6-8-19-36(34)41(37-20-9-7-18-35(37)40)31-22-23-33-38-24-21-28-13-4-5-16-32(28)42(38)43-39(33)26-31/h1-26H/i1D,2D,3D,11D,12D.
What are the key properties of 9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 551.70 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 9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170653982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).