3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene

C40H26 — CID 140942140

IUPAC3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc4cc(-c5ccccc5)c5ccccc5c4c3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C40H26/c1-3-13-27(14-4-1)37-25-29-23-24-30(26-38(29)32-18-8-7-17-31(32)37)40-35-21-11-9-19-33(35)39(28-15-5-2-6-16-28)34-20-10-12-22-36(34)40/h1-26H/i2D,5D,6D,15D,16D
InChIKeyCBIJASWMYZAOGF-KLZHWEBPSA-N
MW511.68 g/mol
LogP11.30
Rot. Bonds3

About 3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene

3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene (PubChem CID 140942140) has the molecular formula C40H26 and a molecular weight of 511.68 g/mol. Its IUPAC name is 3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene.

Molecular Properties

Compound Name3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene
PubChem CID140942140
Molecular FormulaC40H26
Molecular Weight511.68 g/mol
Exact Mass511.23
IUPAC Name3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc4cc(-c5ccccc5)c5ccccc5c4c3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C40H26/c1-3-13-27(14-4-1)37-25-29-23-24-30(26-38(29)32-18-8-7-17-31(32)37)40-35-21-11-9-19-33(35)39(28-15-5-2-6-16-28)34-20-10-12-22-36(34)40/h1-26H/i2D,5D,6D,15D,16D
InChIKeyCBIJASWMYZAOGF-KLZHWEBPSA-N
XLogP11.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.68
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzo[a]anthracene
CID 140593089
4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene
CID 140593106
4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene
CID 140593081
9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene
CID 171415252
9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene
CID 140747027
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[4-(10-phenylphenanthren-9-yl)phenyl]anthracene
CID 176646825
9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,6-diphenylanthracene
CID 140747032
2,4-diphenyl-6-[10-(9-phenylphenanthren-3-yl)anthracen-9-yl]-1,3,5-triazine
CID 126667576
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(7-phenylphenanthren-2-yl)anthracene
CID 176646895
3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9-phenylphenanthrene
CID 140942160
1,2,3,4,5,6,7,8-octadeuterio-9-[3-(7-naphthalen-1-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 176646878
1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-naphthalen-2-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 176646952

Frequently Asked Questions

What is the IUPAC name of 3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene?
The IUPAC name of 3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene (CID 140942140) is 3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene.
What is the SMILES notation for 3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene?
The canonical SMILES for 3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc4cc(-c5ccccc5)c5ccccc5c4c3)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene?
The InChIKey is CBIJASWMYZAOGF-KLZHWEBPSA-N. The full InChI is InChI=1S/C40H26/c1-3-13-27(14-4-1)37-25-29-23-24-30(26-38(29)32-18-8-7-17-31(32)37)40-35-21-11-9-19-33(35)39(28-15-5-2-6-16-28)34-20-10-12-22-36(34)40/h1-26H/i2D,5D,6D,15D,16D.
What are the key properties of 3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene?
3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene has a molecular weight of 511.68 g/mol, XLogP of 11.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene is sourced from PubChem (CID 140942140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).