9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene

C38H26 — CID 140747027

IUPAC9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccc(-c4ccccc4)cc3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3cc(-c4ccccc4)ccc23)c([2H])c1[2H]
InChIInChI=1S/C38H26/c1-5-13-27(14-6-1)31-21-23-33-35(25-31)38(30-19-11-4-12-20-30)36-26-32(28-15-7-2-8-16-28)22-24-34(36)37(33)29-17-9-3-10-18-29/h1-26H/i3D,4D,9D,10D,11D,12D,17D,18D,19D,20D
InChIKeyWAFTXDSBWPGDET-YBGSPRLPSA-N
MW492.69 g/mol
LogP10.66
Rot. Bonds4

About 9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene

9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene (PubChem CID 140747027) has the molecular formula C38H26 and a molecular weight of 492.69 g/mol. Its IUPAC name is 9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene.

Molecular Properties

Compound Name9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene
PubChem CID140747027
Molecular FormulaC38H26
Molecular Weight492.69 g/mol
Exact Mass492.27
IUPAC Name9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccc(-c4ccccc4)cc3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3cc(-c4ccccc4)ccc23)c([2H])c1[2H]
InChIInChI=1S/C38H26/c1-5-13-27(14-6-1)31-21-23-33-35(25-31)38(30-19-11-4-12-20-30)36-26-32(28-15-7-2-8-16-28)22-24-34(36)37(33)29-17-9-3-10-18-29/h1-26H/i3D,4D,9D,10D,11D,12D,17D,18D,19D,20D
InChIKeyWAFTXDSBWPGDET-YBGSPRLPSA-N
XLogP10.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,6-diphenylanthracene
CID 140747032
10-bromo-2-phenyl-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene
CID 142716263
6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene
CID 140593077
2,6,9,10-tetrakis(4-phenylphenyl)anthracene
CID 123923188
2,6,9,10-tetraphenylanthracene
CID 58645118
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-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene
CID 162423877
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663486
3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664321
4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene
CID 140593106
4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzo[a]anthracene
CID 140593089
2-phenyl-8-[1,4,5,8-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 165169795

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene?
The IUPAC name of 9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene (CID 140747027) is 9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene.
What is the SMILES notation for 9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene?
The canonical SMILES for 9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene is [2H]c1c([2H])c([2H])c(-c2c3ccc(-c4ccccc4)cc3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3cc(-c4ccccc4)ccc23)c([2H])c1[2H].
What is the InChIKey of 9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene?
The InChIKey is WAFTXDSBWPGDET-YBGSPRLPSA-N. The full InChI is InChI=1S/C38H26/c1-5-13-27(14-6-1)31-21-23-33-35(25-31)38(30-19-11-4-12-20-30)36-26-32(28-15-7-2-8-16-28)22-24-34(36)37(33)29-17-9-3-10-18-29/h1-26H/i3D,4D,9D,10D,11D,12D,17D,18D,19D,20D.
What are the key properties of 9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene?
9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene has a molecular weight of 492.69 g/mol, XLogP of 10.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene is sourced from PubChem (CID 140747027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).