1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene

C46H28S — CID 162423781

IUPAC1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc4sc5c(-c6cc7ccccc7c7ccccc67)cccc5c34)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C46H28S/c1-2-14-29(15-3-1)43-34-20-8-10-22-36(34)44(37-23-11-9-21-35(37)43)39-25-13-27-42-45(39)40-26-12-24-38(46(40)47-42)41-28-30-16-4-5-17-31(30)32-18-6-7-19-33(32)41/h1-28H/i1D,2D,3D,14D,15D
InChIKeySXDKBBJZFUANDF-IRYSBDQPSA-N
MW617.83 g/mol
LogP13.67
Rot. Bonds3

About 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene

1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene (PubChem CID 162423781) has the molecular formula C46H28S and a molecular weight of 617.83 g/mol. Its IUPAC name is 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene.

Molecular Properties

Compound Name1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene
PubChem CID162423781
Molecular FormulaC46H28S
Molecular Weight617.83 g/mol
Exact Mass617.22
IUPAC Name1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc4sc5c(-c6cc7ccccc7c7ccccc67)cccc5c34)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C46H28S/c1-2-14-29(15-3-1)43-34-20-8-10-22-36(34)44(37-23-11-9-21-35(37)43)39-25-13-27-42-45(39)40-26-12-24-38(46(40)47-42)41-28-30-16-4-5-17-31(30)32-18-6-7-19-33(32)41/h1-28H/i1D,2D,3D,14D,15D
InChIKeySXDKBBJZFUANDF-IRYSBDQPSA-N
XLogP13.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.83
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 174273378
1-(10-naphthalen-1-ylanthracen-9-yl)-6-[2-(4-phenylphenyl)phenyl]dibenzothiophene;6-naphthalen-2-yl-1-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzothiophene;2-(10-phenylanthracen-9-yl)dibenzothiophene
CID 163845386
6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene
CID 129100809
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene
CID 171415196
9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene
CID 171415252
1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 171449181
1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene
CID 166706115
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 153436518
4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 153436562
20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene
CID 158596469
8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 139506386
3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene
CID 140942140

Frequently Asked Questions

What is the IUPAC name of 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene?
The IUPAC name of 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene (CID 162423781) is 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene.
What is the SMILES notation for 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene?
The canonical SMILES for 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc4sc5c(-c6cc7ccccc7c7ccccc67)cccc5c34)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene?
The InChIKey is SXDKBBJZFUANDF-IRYSBDQPSA-N. The full InChI is InChI=1S/C46H28S/c1-2-14-29(15-3-1)43-34-20-8-10-22-36(34)44(37-23-11-9-21-35(37)43)39-25-13-27-42-45(39)40-26-12-24-38(46(40)47-42)41-28-30-16-4-5-17-31(30)32-18-6-7-19-33(32)41/h1-28H/i1D,2D,3D,14D,15D.
What are the key properties of 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene?
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene has a molecular weight of 617.83 g/mol, XLogP of 13.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene is sourced from PubChem (CID 162423781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).