5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole

C29H20BrNO2S — CID 155631615

IUPAC5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole
SMILESCC(C)(Br)c1ccc2ccccc2c1-c1c([N+](=O)[O-])c2c3ccccc3sc2c2ccccc12
InChIInChI=1S/C29H20BrNO2S/c1-29(2,30)22-16-15-17-9-3-4-10-18(17)24(22)25-19-11-5-6-12-20(19)28-26(27(25)31(32)33)21-13-7-8-14-23(21)34-28/h3-16H,1-2H3
InChIKeyBNEQLIZYPZCSBC-UHFFFAOYSA-N
MW526.46 g/mol
LogP9.57
Rot. Bonds3

About 5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole

5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole (PubChem CID 155631615) has the molecular formula C29H20BrNO2S and a molecular weight of 526.46 g/mol. Its IUPAC name is 5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole
PubChem CID155631615
Molecular FormulaC29H20BrNO2S
Molecular Weight526.46 g/mol
Exact Mass525.04
IUPAC Name5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole
SMILESCC(C)(Br)c1ccc2ccccc2c1-c1c([N+](=O)[O-])c2c3ccccc3sc2c2ccccc12
InChIInChI=1S/C29H20BrNO2S/c1-29(2,30)22-16-15-17-9-3-4-10-18(17)24(22)25-19-11-5-6-12-20(19)28-26(27(25)31(32)33)21-13-7-8-14-23(21)34-28/h3-16H,1-2H3
InChIKeyBNEQLIZYPZCSBC-UHFFFAOYSA-N
XLogP9.57
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole
CID 155631717
1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol
CID 155631552
6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole
CID 155631723
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
23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 160713774
1-nitrodibenzothiophen-2-amine
CID 121008332
28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155249718
3-nitro-1-benzothiophene-2-carboxylic acid
CID 54331819
2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene
CID 142723406
9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 13284338
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 175478801
N,N-dimethyl-1-nitronaphthalen-2-amine
CID 154584370

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole?
The IUPAC name of 5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole (CID 155631615) is 5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole?
The canonical SMILES for 5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole is CC(C)(Br)c1ccc2ccccc2c1-c1c([N+](=O)[O-])c2c3ccccc3sc2c2ccccc12.
What is the InChIKey of 5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole?
The InChIKey is BNEQLIZYPZCSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BrNO2S/c1-29(2,30)22-16-15-17-9-3-4-10-18(17)24(22)25-19-11-5-6-12-20(19)28-26(27(25)31(32)33)21-13-7-8-14-23(21)34-28/h3-16H,1-2H3.
What are the key properties of 5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole?
5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole has a molecular weight of 526.46 g/mol, XLogP of 9.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 155631615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).