1-[4-(2-methylpropyl)dibenzothiophen-1-yl]-2-nitrodibenzothiophene

C28H21NO2S2 — CID 144888288

IUPAC1-[4-(2-methylpropyl)dibenzothiophen-1-yl]-2-nitrodibenzothiophene
SMILESCC(C)Cc1ccc(-c2c([N+](=O)[O-])ccc3sc4ccccc4c23)c2c1sc1ccccc12
InChIInChI=1S/C28H21NO2S2/c1-16(2)15-17-11-12-20(25-18-7-3-6-10-23(18)33-28(17)25)26-21(29(30)31)13-14-24-27(26)19-8-4-5-9-22(19)32-24/h3-14,16H,15H2,1-2H3
InChIKeyAEYSZEAXPFNSTC-UHFFFAOYSA-N
MW467.62 g/mol
LogP9.20
Rot. Bonds4

About 1-[4-(2-methylpropyl)dibenzothiophen-1-yl]-2-nitrodibenzothiophene

1-[4-(2-methylpropyl)dibenzothiophen-1-yl]-2-nitrodibenzothiophene (PubChem CID 144888288) has the molecular formula C28H21NO2S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)dibenzothiophen-1-yl]-2-nitrodibenzothiophene.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)dibenzothiophen-1-yl]-2-nitrodibenzothiophene
PubChem CID144888288
Molecular FormulaC28H21NO2S2
Molecular Weight467.62 g/mol
Exact Mass467.10
IUPAC Name1-[4-(2-methylpropyl)dibenzothiophen-1-yl]-2-nitrodibenzothiophene
SMILESCC(C)Cc1ccc(-c2c([N+](=O)[O-])ccc3sc4ccccc4c23)c2c1sc1ccccc12
InChIInChI=1S/C28H21NO2S2/c1-16(2)15-17-11-12-20(25-18-7-3-6-10-23(18)33-28(17)25)26-21(29(30)31)13-14-24-27(26)19-8-4-5-9-22(19)32-24/h3-14,16H,15H2,1-2H3
InChIKeyAEYSZEAXPFNSTC-UHFFFAOYSA-N
XLogP9.20
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

11-(2-nitrophenyl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 147782863
2,6-bis(2-methylpropyl)-3-nitrobenzenethiol
CID 20504774
1-nitrodibenzothiophen-2-amine
CID 121008332
11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 134338033
2,2-dihydroxyindeno[5,4-b][1]benzothiole-1,3-dione
CID 101153318
2-(2-nitrophenyl)dibenzothiophene
CID 66585334
1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene
CID 169289739
1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene
CID 159565543
4-(5-bromo-2-nitrophenyl)dibenzothiophene
CID 67700465
4-[bis(2-methylpropyl)amino]-3-nitrothiochromen-2-one
CID 42578242
1-methyldibenzothiophene
CID 23839
5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole
CID 155631717

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)dibenzothiophen-1-yl]-2-nitrodibenzothiophene?
The IUPAC name of 1-[4-(2-methylpropyl)dibenzothiophen-1-yl]-2-nitrodibenzothiophene (CID 144888288) is 1-[4-(2-methylpropyl)dibenzothiophen-1-yl]-2-nitrodibenzothiophene.
What is the SMILES notation for 1-[4-(2-methylpropyl)dibenzothiophen-1-yl]-2-nitrodibenzothiophene?
The canonical SMILES for 1-[4-(2-methylpropyl)dibenzothiophen-1-yl]-2-nitrodibenzothiophene is CC(C)Cc1ccc(-c2c([N+](=O)[O-])ccc3sc4ccccc4c23)c2c1sc1ccccc12.
What is the InChIKey of 1-[4-(2-methylpropyl)dibenzothiophen-1-yl]-2-nitrodibenzothiophene?
The InChIKey is AEYSZEAXPFNSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO2S2/c1-16(2)15-17-11-12-20(25-18-7-3-6-10-23(18)33-28(17)25)26-21(29(30)31)13-14-24-27(26)19-8-4-5-9-22(19)32-24/h3-14,16H,15H2,1-2H3.
What are the key properties of 1-[4-(2-methylpropyl)dibenzothiophen-1-yl]-2-nitrodibenzothiophene?
1-[4-(2-methylpropyl)dibenzothiophen-1-yl]-2-nitrodibenzothiophene has a molecular weight of 467.62 g/mol, XLogP of 9.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)dibenzothiophen-1-yl]-2-nitrodibenzothiophene is sourced from PubChem (CID 144888288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).