5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole

C26H15NO2S — CID 155631717

IUPAC5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole
SMILES[2H]c1cc(-c2c([N+](=O)[O-])c3c4ccccc4sc3c3ccccc23)c2ccccc2c1
InChIInChI=1S/C26H15NO2S/c28-27(29)25-23(18-14-7-9-16-8-1-2-10-17(16)18)19-11-3-4-12-20(19)26-24(25)21-13-5-6-15-22(21)30-26/h1-15H/i7D
InChIKeyGKLGPZLEIHKRHV-WHRKIXHSSA-N
MW406.48 g/mol
LogP7.94
Rot. Bonds2

About 5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole

5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole (PubChem CID 155631717) has the molecular formula C26H15NO2S and a molecular weight of 406.48 g/mol. Its IUPAC name is 5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole
PubChem CID155631717
Molecular FormulaC26H15NO2S
Molecular Weight406.48 g/mol
Exact Mass406.09
IUPAC Name5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole
SMILES[2H]c1cc(-c2c([N+](=O)[O-])c3c4ccccc4sc3c3ccccc23)c2ccccc2c1
InChIInChI=1S/C26H15NO2S/c28-27(29)25-23(18-14-7-9-16-8-1-2-10-17(16)18)19-11-3-4-12-20(19)26-24(25)21-13-5-6-15-22(21)30-26/h1-15H/i7D
InChIKeyGKLGPZLEIHKRHV-WHRKIXHSSA-N
XLogP7.94
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 57.94
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

5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole
CID 155631615
6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole
CID 155631723
1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol
CID 155631552
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
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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 122427284
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
16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122426019
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
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
6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole
CID 90209841
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene
CID 130213049

Frequently Asked Questions

What is the IUPAC name of 5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole?
The IUPAC name of 5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole (CID 155631717) is 5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole?
The canonical SMILES for 5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole is [2H]c1cc(-c2c([N+](=O)[O-])c3c4ccccc4sc3c3ccccc23)c2ccccc2c1.
What is the InChIKey of 5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole?
The InChIKey is GKLGPZLEIHKRHV-WHRKIXHSSA-N. The full InChI is InChI=1S/C26H15NO2S/c28-27(29)25-23(18-14-7-9-16-8-1-2-10-17(16)18)19-11-3-4-12-20(19)26-24(25)21-13-5-6-15-22(21)30-26/h1-15H/i7D.
What are the key properties of 5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole?
5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole has a molecular weight of 406.48 g/mol, XLogP of 7.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 155631717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).