2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene

C38H24S — CID 162423877

IUPAC2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc4sc5cc(-c6ccccc6)ccc5c4c3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C38H24S/c1-3-11-25(12-4-1)27-19-21-29-34-23-28(20-22-35(34)39-36(29)24-27)38-32-17-9-7-15-30(32)37(26-13-5-2-6-14-26)31-16-8-10-18-33(31)38/h1-24H/i2D,5D,6D,13D,14D
InChIKeySLUQIRFNZRRPBR-LTTLSEBRSA-N
MW517.71 g/mol
LogP11.36
Rot. Bonds3

About 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene

2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene (PubChem CID 162423877) has the molecular formula C38H24S and a molecular weight of 517.71 g/mol. Its IUPAC name is 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene.

Molecular Properties

Compound Name2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene
PubChem CID162423877
Molecular FormulaC38H24S
Molecular Weight517.71 g/mol
Exact Mass517.19
IUPAC Name2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc4sc5cc(-c6ccccc6)ccc5c4c3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C38H24S/c1-3-11-25(12-4-1)27-19-21-29-34-23-28(20-22-35(34)39-36(29)24-27)38-32-17-9-7-15-30(32)37(26-13-5-2-6-14-26)31-16-8-10-18-33(31)38/h1-24H/i2D,5D,6D,13D,14D
InChIKeySLUQIRFNZRRPBR-LTTLSEBRSA-N
XLogP11.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 511.36
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

2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene
CID 162423627
3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene
CID 176777552
9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,6-diphenylanthracene
CID 140747032
9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene
CID 140747027
2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
CID 59745938
1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071618
1-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071190
10-bromo-2-phenyl-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene
CID 142716263
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
CID 89273646
20-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 155006729

Frequently Asked Questions

What is the IUPAC name of 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene?
The IUPAC name of 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene (CID 162423877) is 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene.
What is the SMILES notation for 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene?
The canonical SMILES for 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc4sc5cc(-c6ccccc6)ccc5c4c3)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene?
The InChIKey is SLUQIRFNZRRPBR-LTTLSEBRSA-N. The full InChI is InChI=1S/C38H24S/c1-3-11-25(12-4-1)27-19-21-29-34-23-28(20-22-35(34)39-36(29)24-27)38-32-17-9-7-15-30(32)37(26-13-5-2-6-14-26)31-16-8-10-18-33(31)38/h1-24H/i2D,5D,6D,13D,14D.
What are the key properties of 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene?
2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene has a molecular weight of 517.71 g/mol, XLogP of 11.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene is sourced from PubChem (CID 162423877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).