1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran

C48H30O — CID 170653348

IUPAC1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c(-c1ccccc1)c([2H])c1c3cc(-c4c5ccccc5c(-c5cccc(-c6ccccc6)c5)c5ccccc45)ccc3oc21
InChIInChI=1S/C48H30O/c1-3-14-31(15-4-1)33-18-13-19-34(28-33)46-37-21-8-10-23-39(37)47(40-24-11-9-22-38(40)46)35-26-27-45-43(29-35)44-30-42(32-16-5-2-6-17-32)36-20-7-12-25-41(36)48(44)49-45/h1-30H/i7D,12D,20D,25D,30D
InChIKeyLUCWVWZNHOSTSA-JYWBHZICSA-N
MW627.80 g/mol
LogP13.71
Rot. Bonds4

About 1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran

1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 170653348) has the molecular formula C48H30O and a molecular weight of 627.80 g/mol. Its IUPAC name is 1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
PubChem CID170653348
Molecular FormulaC48H30O
Molecular Weight627.80 g/mol
Exact Mass627.26
IUPAC Name1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c(-c1ccccc1)c([2H])c1c3cc(-c4c5ccccc5c(-c5cccc(-c6ccccc6)c5)c5ccccc45)ccc3oc21
InChIInChI=1S/C48H30O/c1-3-14-31(15-4-1)33-18-13-19-34(28-33)46-37-21-8-10-23-39(37)47(40-24-11-9-22-38(40)46)35-26-27-45-43(29-35)44-30-42(32-16-5-2-6-17-32)36-20-7-12-25-41(36)48(44)49-45/h1-30H/i7D,12D,20D,25D,30D
InChIKeyLUCWVWZNHOSTSA-JYWBHZICSA-N
XLogP13.71
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.80
LogP ≤ 513.71
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)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653282
1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653667
1,2,3,4,6-pentadeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-5-phenylnaphtho[1,2-b][1]benzofuran
CID 170653818
2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
CID 170663533
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran;2-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran;2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 160983299
1,2,3,4,6-pentadeuterio-8-(10-naphthalen-1-ylanthracen-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
CID 170653389
2-phenyl-8-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663547
2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 153474857
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662569
2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-phenyldibenzofuran
CID 153474920
2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran
CID 176646920
7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662706

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The IUPAC name of 1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 170653348) is 1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(c1[2H])c(-c1ccccc1)c([2H])c1c3cc(-c4c5ccccc5c(-c5cccc(-c6ccccc6)c5)c5ccccc45)ccc3oc21.
What is the InChIKey of 1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The InChIKey is LUCWVWZNHOSTSA-JYWBHZICSA-N. The full InChI is InChI=1S/C48H30O/c1-3-14-31(15-4-1)33-18-13-19-34(28-33)46-37-21-8-10-23-39(37)47(40-24-11-9-22-38(40)46)35-26-27-45-43(29-35)44-30-42(32-16-5-2-6-17-32)36-20-7-12-25-41(36)48(44)49-45/h1-30H/i7D,12D,20D,25D,30D.
What are the key properties of 1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 627.80 g/mol, XLogP of 13.71, 4 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-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170653348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).