1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran

C42H26O — CID 170653837

IUPAC1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c(-c1ccccc1)c([2H])c1c2oc2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c21
InChIInChI=1S/C42H26O/c1-3-14-27(15-4-1)36-26-37-41-35(24-13-25-38(41)43-42(37)34-23-12-7-18-29(34)36)40-32-21-10-8-19-30(32)39(28-16-5-2-6-17-28)31-20-9-11-22-33(31)40/h1-26H/i7D,12D,18D,23D,26D
InChIKeyHIUNDDGSAFVJCU-ZQBFWFASSA-N
MW551.70 g/mol
LogP12.05
Rot. Bonds3

About 1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran

1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran (PubChem CID 170653837) has the molecular formula C42H26O and a molecular weight of 551.70 g/mol. Its IUPAC name is 1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
PubChem CID170653837
Molecular FormulaC42H26O
Molecular Weight551.70 g/mol
Exact Mass551.23
IUPAC Name1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c(-c1ccccc1)c([2H])c1c2oc2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c21
InChIInChI=1S/C42H26O/c1-3-14-27(15-4-1)36-26-37-41-35(24-13-25-38(41)43-42(37)34-23-12-7-18-29(34)36)40-32-21-10-8-19-30(32)39(28-16-5-2-6-17-28)31-20-9-11-22-33(31)40/h1-26H/i7D,12D,18D,23D,26D
InChIKeyHIUNDDGSAFVJCU-ZQBFWFASSA-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

1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653550
1,2,3,4,6-pentadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-5-phenylnaphtho[1,2-b][1]benzofuran
CID 170653732
1,2,3,4,6-pentadeuterio-7-(10-naphthalen-1-ylanthracen-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
CID 170653411
1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653667
1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 153474897
1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653348
1-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-6-phenyldibenzofuran
CID 170662461
4-phenyl-1-(1,2,3,4-tetradeuterio-8,10-diphenylanthracen-9-yl)dibenzofuran
CID 165169672
8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 167379006
1-(10-phenylanthracen-9-yl)-6-(2-phenylphenyl)dibenzofuran
CID 134169518
1,2,3,4-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 176786272
4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran;1-(10-phenylanthracen-9-yl)dibenzofuran;2-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 162015927

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran?
The IUPAC name of 1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran (CID 170653837) is 1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(c1[2H])c(-c1ccccc1)c([2H])c1c2oc2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c21.
What is the InChIKey of 1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran?
The InChIKey is HIUNDDGSAFVJCU-ZQBFWFASSA-N. The full InChI is InChI=1S/C42H26O/c1-3-14-27(15-4-1)36-26-37-41-35(24-13-25-38(41)43-42(37)34-23-12-7-18-29(34)36)40-32-21-10-8-19-30(32)39(28-16-5-2-6-17-28)31-20-9-11-22-33(31)40/h1-26H/i7D,12D,18D,23D,26D.
What are the key properties of 1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran?
1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-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 1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170653837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).