6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole

C27H17NO2S — CID 155631723

IUPAC6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole
SMILES[2H]C([2H])([2H])c1cc(-c2c([N+](=O)[O-])c3sc4ccccc4c3c3ccccc23)c2ccccc2c1
InChIInChI=1S/C27H17NO2S/c1-16-14-17-8-2-3-9-18(17)22(15-16)24-19-10-4-5-11-20(19)25-21-12-6-7-13-23(21)31-27(25)26(24)28(29)30/h2-15H,1H3/i1D3
InChIKeyDADXNOKBSWBESB-FIBGUPNXSA-N
MW422.52 g/mol
LogP8.24
Rot. Bonds3

About 6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole

6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole (PubChem CID 155631723) has the molecular formula C27H17NO2S and a molecular weight of 422.52 g/mol. Its IUPAC name is 6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole
PubChem CID155631723
Molecular FormulaC27H17NO2S
Molecular Weight422.52 g/mol
Exact Mass422.12
IUPAC Name6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole
SMILES[2H]C([2H])([2H])c1cc(-c2c([N+](=O)[O-])c3sc4ccccc4c3c3ccccc23)c2ccccc2c1
InChIInChI=1S/C27H17NO2S/c1-16-14-17-8-2-3-9-18(17)22(15-16)24-19-10-4-5-11-20(19)25-21-12-6-7-13-23(21)31-27(25)26(24)28(29)30/h2-15H,1H3/i1D3
InChIKeyDADXNOKBSWBESB-FIBGUPNXSA-N
XLogP8.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 58.24
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

1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol
CID 155631552
5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole
CID 155631717
5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole
CID 155631615
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
1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene
CID 59195819
5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426610
6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole
CID 90209841
1-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene
CID 59195925
9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 130186377
17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
CID 89117299
1-nitrodibenzothiophen-2-amine
CID 121008332
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

Frequently Asked Questions

What is the IUPAC name of 6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole?
The IUPAC name of 6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole (CID 155631723) is 6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole is [2H]C([2H])([2H])c1cc(-c2c([N+](=O)[O-])c3sc4ccccc4c3c3ccccc23)c2ccccc2c1.
What is the InChIKey of 6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole?
The InChIKey is DADXNOKBSWBESB-FIBGUPNXSA-N. The full InChI is InChI=1S/C27H17NO2S/c1-16-14-17-8-2-3-9-18(17)22(15-16)24-19-10-4-5-11-20(19)25-21-12-6-7-13-23(21)31-27(25)26(24)28(29)30/h2-15H,1H3/i1D3.
What are the key properties of 6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole?
6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole has a molecular weight of 422.52 g/mol, XLogP of 8.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 155631723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).