1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene

C36H23NO2S — CID 169289739

IUPAC1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3ccc([N+](=O)[O-])c(-c4cccc5sc6ccccc6c45)c3)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C36H23NO2S/c38-37(39)33-19-18-26(23-32(33)30-15-9-17-35-36(30)31-14-7-8-16-34(31)40-35)29-21-27(24-10-3-1-4-11-24)20-28(22-29)25-12-5-2-6-13-25/h1-23H/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D
InChIKeyIFLUIRRLZVWTIM-KJIKOLQBSA-N
MW543.71 g/mol
LogP10.63
Rot. Bonds5

About 1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene

1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene (PubChem CID 169289739) has the molecular formula C36H23NO2S and a molecular weight of 543.71 g/mol. Its IUPAC name is 1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene.

Molecular Properties

Compound Name1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene
PubChem CID169289739
Molecular FormulaC36H23NO2S
Molecular Weight543.71 g/mol
Exact Mass543.21
IUPAC Name1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3ccc([N+](=O)[O-])c(-c4cccc5sc6ccccc6c45)c3)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C36H23NO2S/c38-37(39)33-19-18-26(23-32(33)30-15-9-17-35-36(30)31-14-7-8-16-34(31)40-35)29-21-27(24-10-3-1-4-11-24)20-28(22-29)25-12-5-2-6-13-25/h1-23H/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D
InChIKeyIFLUIRRLZVWTIM-KJIKOLQBSA-N
XLogP10.63
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[8-[3-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[8-[4-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[8-[4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 159114828
2-(2-nitrophenyl)dibenzothiophene
CID 66585334
2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155762425
2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 171414884
1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene
CID 176583173
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 153436518
3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene
CID 176777552
2-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 171050676
N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 164999063
2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene
CID 118909204
2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 170532855
2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(2-phenyldibenzofuran-4-yl)dibenzothiophen-3-yl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 170514665

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene?
The IUPAC name of 1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene (CID 169289739) is 1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene.
What is the SMILES notation for 1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene?
The canonical SMILES for 1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene is [2H]c1c([2H])c([2H])c(-c2cc(-c3ccc([N+](=O)[O-])c(-c4cccc5sc6ccccc6c45)c3)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H].
What is the InChIKey of 1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene?
The InChIKey is IFLUIRRLZVWTIM-KJIKOLQBSA-N. The full InChI is InChI=1S/C36H23NO2S/c38-37(39)33-19-18-26(23-32(33)30-15-9-17-35-36(30)31-14-7-8-16-34(31)40-35)29-21-27(24-10-3-1-4-11-24)20-28(22-29)25-12-5-2-6-13-25/h1-23H/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D.
What are the key properties of 1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene?
1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene has a molecular weight of 543.71 g/mol, XLogP of 10.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene is sourced from PubChem (CID 169289739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).