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

C44H28S — CID 162423627

IUPAC2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5sc6cc(-c7ccccc7)ccc6c5c4)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C44H28S/c1-3-11-29(12-4-1)34-23-25-35-40-27-33(24-26-41(40)45-42(35)28-34)30-19-21-32(22-20-30)44-38-17-9-7-15-36(38)43(31-13-5-2-6-14-31)37-16-8-10-18-39(37)44/h1-28H/i7D,8D,9D,10D,15D,16D,17D,18D
InChIKeyJTRHYWCVUNXQKB-XJQREANESA-N
MW596.82 g/mol
LogP13.03
Rot. Bonds4

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

2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene (PubChem CID 162423627) has the molecular formula C44H28S and a molecular weight of 596.82 g/mol. Its IUPAC name is 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene.

Molecular Properties

Compound Name2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene
PubChem CID162423627
Molecular FormulaC44H28S
Molecular Weight596.82 g/mol
Exact Mass596.24
IUPAC Name2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5sc6cc(-c7ccccc7)ccc6c5c4)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C44H28S/c1-3-11-29(12-4-1)34-23-25-35-40-27-33(24-26-41(40)45-42(35)28-34)30-19-21-32(22-20-30)44-38-17-9-7-15-36(38)43(31-13-5-2-6-14-31)37-16-8-10-18-39(37)44/h1-28H/i7D,8D,9D,10D,15D,16D,17D,18D
InChIKeyJTRHYWCVUNXQKB-XJQREANESA-N
XLogP13.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 513.03
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-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzothiophene
CID 162423877
3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 157450840
2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
CID 59745938
2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole
CID 153436558
2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene
CID 176777625
3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene
CID 176777552
3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 153436615
2,4-diphenyl-6-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 166952615
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
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]dibenzothiophene;2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzothiophene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene;bis(2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene)
CID 160564128
2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
CID 171451333

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene?
The IUPAC name of 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene (CID 162423627) is 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene.
What is the SMILES notation for 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene?
The canonical SMILES for 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene is [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5sc6cc(-c7ccccc7)ccc6c5c4)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].
What is the InChIKey of 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene?
The InChIKey is JTRHYWCVUNXQKB-XJQREANESA-N. The full InChI is InChI=1S/C44H28S/c1-3-11-29(12-4-1)34-23-25-35-40-27-33(24-26-41(40)45-42(35)28-34)30-19-21-32(22-20-30)44-38-17-9-7-15-36(38)43(31-13-5-2-6-14-31)37-16-8-10-18-39(37)44/h1-28H/i7D,8D,9D,10D,15D,16D,17D,18D.
What are the key properties of 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene?
2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene has a molecular weight of 596.82 g/mol, XLogP of 13.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene is sourced from PubChem (CID 162423627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).