3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene

C44H28S — CID 176777552

IUPAC3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C44H28S/c1-3-13-29(14-4-1)32-25-33(30-15-5-2-6-16-30)27-34(26-32)44-39-20-9-7-18-37(39)43(38-19-8-10-21-40(38)44)31-23-24-36-35-17-11-12-22-41(35)45-42(36)28-31/h1-28H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D
InChIKeyYFZMJSKTSKVRKF-QKKUOBQKSA-N
MW598.84 g/mol
LogP13.03
Rot. Bonds4

About 3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene

3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene (PubChem CID 176777552) has the molecular formula C44H28S and a molecular weight of 598.84 g/mol. Its IUPAC name is 3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene.

Molecular Properties

Compound Name3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene
PubChem CID176777552
Molecular FormulaC44H28S
Molecular Weight598.84 g/mol
Exact Mass598.25
IUPAC Name3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C44H28S/c1-3-13-29(14-4-1)32-25-33(30-15-5-2-6-16-30)27-34(26-32)44-39-20-9-7-18-37(39)43(38-19-8-10-21-40(38)44)31-23-24-36-35-17-11-12-22-41(35)45-42(36)28-31/h1-28H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D
InChIKeyYFZMJSKTSKVRKF-QKKUOBQKSA-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 ≤ 500598.84
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-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
CID 89273646
3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 153436615
2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene
CID 162423627
3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene
CID 164761186
6-[3-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426392
7-(10-naphthalen-2-ylanthracen-9-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122415909
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
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
5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122427494
3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene
CID 118516709
2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene
CID 176777625

Frequently Asked Questions

What is the IUPAC name of 3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene?
The IUPAC name of 3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene (CID 176777552) is 3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene.
What is the SMILES notation for 3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene?
The canonical SMILES for 3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene is [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)c2)c([2H])c1[2H].
What is the InChIKey of 3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene?
The InChIKey is YFZMJSKTSKVRKF-QKKUOBQKSA-N. The full InChI is InChI=1S/C44H28S/c1-3-13-29(14-4-1)32-25-33(30-15-5-2-6-16-30)27-34(26-32)44-39-20-9-7-18-37(39)43(38-19-8-10-21-40(38)44)31-23-24-36-35-17-11-12-22-41(35)45-42(36)28-31/h1-28H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D.
What are the key properties of 3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene?
3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene has a molecular weight of 598.84 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 3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 176777552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).