7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene

C44H28 — CID 162703110

IUPAC7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc(-c4c5ccccc5cc5c4ccc4ccccc45)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C44H28/c1-2-14-30(15-3-1)42-36-21-8-10-23-38(36)44(39-24-11-9-22-37(39)42)33-18-12-17-32(27-33)43-35-20-7-5-16-31(35)28-41-34-19-6-4-13-29(34)25-26-40(41)43/h1-28H/i8D,9D,10D,11D,21D,22D,23D,24D
InChIKeyXLNHIHBFVLRXMP-XECNBBOISA-N
MW564.76 g/mol
LogP12.45
Rot. Bonds3

About 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene

7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene (PubChem CID 162703110) has the molecular formula C44H28 and a molecular weight of 564.76 g/mol. Its IUPAC name is 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene.

Molecular Properties

Compound Name7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene
PubChem CID162703110
Molecular FormulaC44H28
Molecular Weight564.76 g/mol
Exact Mass564.27
IUPAC Name7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc(-c4c5ccccc5cc5c4ccc4ccccc45)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C44H28/c1-2-14-30(15-3-1)42-36-21-8-10-23-38(36)44(39-24-11-9-22-37(39)42)33-18-12-17-32(27-33)43-35-20-7-5-16-31(35)28-41-34-19-6-4-13-29(34)25-26-40(41)43/h1-28H/i8D,9D,10D,11D,21D,22D,23D,24D
InChIKeyXLNHIHBFVLRXMP-XECNBBOISA-N
XLogP12.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.76
LogP ≤ 512.45
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

1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene
CID 177089183
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]anthracene;5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene;21-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]triphenylene
CID 163546344
7-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]benzo[a]anthracen-3-ol
CID 143552197
7-(3,5-dinaphthalen-2-ylphenyl)benzo[a]anthracene;7-(3-naphthalen-2-ylphenyl)benzo[a]anthracene;7-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[a]anthracene;7-(3-naphthalen-2-yl-5-phenylphenyl)benzo[a]anthracene
CID 158288300
7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706
1,2,3,4,5,6,7,8-octadeuterio-9-(3-naphthalen-2-ylphenyl)-10-(4-phenylphenyl)anthracene
CID 156624963
7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene
CID 170668026
9-(3-anthracen-9-ylphenyl)-10-phenylanthracene
CID 58321138
1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene
CID 155641471
1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 176646881
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(7-phenylphenanthren-2-yl)anthracene
CID 176646895
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167252711

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene?
The IUPAC name of 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene (CID 162703110) is 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene.
What is the SMILES notation for 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene?
The canonical SMILES for 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene is [2H]c1c([2H])c([2H])c2c(-c3cccc(-c4c5ccccc5cc5c4ccc4ccccc45)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].
What is the InChIKey of 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene?
The InChIKey is XLNHIHBFVLRXMP-XECNBBOISA-N. The full InChI is InChI=1S/C44H28/c1-2-14-30(15-3-1)42-36-21-8-10-23-38(36)44(39-24-11-9-22-37(39)42)33-18-12-17-32(27-33)43-35-20-7-5-16-31(35)28-41-34-19-6-4-13-29(34)25-26-40(41)43/h1-28H/i8D,9D,10D,11D,21D,22D,23D,24D.
What are the key properties of 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene?
7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene has a molecular weight of 564.76 g/mol, XLogP of 12.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene is sourced from PubChem (CID 162703110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).