10,10-dimethyl-6-(2-nitrophenyl)indeno[1,2-b][1]benzothiole;6-iodo-10,10-dimethylindeno[1,2-b][1]benzothiole;4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane

C52H46BIN2O6S2 — CID 159238993

IUPAC10,10-dimethyl-6-(2-nitrophenyl)indeno[1,2-b][1]benzothiole;6-iodo-10,10-dimethylindeno[1,2-b][1]benzothiole;4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccccc2[N+](=O)[O-])OC1(C)C.CC1(C)c2ccccc2-c2sc3c(-c4ccccc4[N+](=O)[O-])cccc3c21.CC1(C)c2ccccc2-c2sc3c(I)cccc3c21
InChIInChI=1S/C23H17NO2S.C17H13IS.C12H16BNO4/c1-23(2)18-12-5-3-9-16(18)22-20(23)17-11-7-10-15(21(17)27-22)14-8-4-6-13-19(14)24(25)26;1-17(2)12-8-4-3-6-10(12)16-14(17)11-7-5-9-13(18)15(11)19-16;1-11(2)12(3,4)18-13(17-11)9-7-5-6-8-10(9)14(15)16/h3-13H,1-2H3;3-9H,1-2H3;5-8H,1-4H3
InChIKeyKTVHPVIFUIGPEN-UHFFFAOYSA-N
MW996.80 g/mol
LogP14.49
Rot. Bonds4

About 10,10-dimethyl-6-(2-nitrophenyl)indeno[1,2-b][1]benzothiole;6-iodo-10,10-dimethylindeno[1,2-b][1]benzothiole;4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane

10,10-dimethyl-6-(2-nitrophenyl)indeno[1,2-b][1]benzothiole;6-iodo-10,10-dimethylindeno[1,2-b][1]benzothiole;4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane (PubChem CID 159238993) has the molecular formula C52H46BIN2O6S2 and a molecular weight of 996.80 g/mol. Its IUPAC name is 10,10-dimethyl-6-(2-nitrophenyl)indeno[1,2-b][1]benzothiole;6-iodo-10,10-dimethylindeno[1,2-b][1]benzothiole;4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name10,10-dimethyl-6-(2-nitrophenyl)indeno[1,2-b][1]benzothiole;6-iodo-10,10-dimethylindeno[1,2-b][1]benzothiole;4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane
PubChem CID159238993
Molecular FormulaC52H46BIN2O6S2
Molecular Weight996.80 g/mol
Exact Mass996.19
IUPAC Name10,10-dimethyl-6-(2-nitrophenyl)indeno[1,2-b][1]benzothiole;6-iodo-10,10-dimethylindeno[1,2-b][1]benzothiole;4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccccc2[N+](=O)[O-])OC1(C)C.CC1(C)c2ccccc2-c2sc3c(-c4ccccc4[N+](=O)[O-])cccc3c21.CC1(C)c2ccccc2-c2sc3c(I)cccc3c21
InChIInChI=1S/C23H17NO2S.C17H13IS.C12H16BNO4/c1-23(2)18-12-5-3-9-16(18)22-20(23)17-11-7-10-15(21(17)27-22)14-8-4-6-13-19(14)24(25)26;1-17(2)12-8-4-3-6-10(12)16-14(17)11-7-5-9-13(18)15(11)19-16;1-11(2)12(3,4)18-13(17-11)9-7-5-6-8-10(9)14(15)16/h3-13H,1-2H3;3-9H,1-2H3;5-8H,1-4H3
InChIKeyKTVHPVIFUIGPEN-UHFFFAOYSA-N
XLogP14.49
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.80
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10,10-dimethyl-6-(2-nitrophenyl)indeno[1,2-b][1]benzothiole;6-iodo-10,10-dimethylindeno[1,2-b][1]benzothiole;4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

3,3,14,14-tetramethyl-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15,17,19-nonaene
CID 142318096
4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
CID 158213303
9,9-dimethyl-4-(2-nitrophenyl)fluorene
CID 175669556
2-(10,10-dimethylindeno[1,2-b][1]benzothiol-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168815422
10,10-dimethyl-9-(2-nitrophenyl)-5H-indeno[1,2-b]indole
CID 90257397
11,11-dimethyl-3-(2-nitrophenyl)benzo[a]fluorene
CID 126621942
4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane
CID 58757165
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine
CID 154697266
7-iodo-2-methyl-3-nitro-1-benzothiophene
CID 130805542
2-(7,7-dimethylbenzo[c]fluoren-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140892174
2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169003526
6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene
CID 66585237

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-6-(2-nitrophenyl)indeno[1,2-b][1]benzothiole;6-iodo-10,10-dimethylindeno[1,2-b][1]benzothiole;4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane?
The IUPAC name of 10,10-dimethyl-6-(2-nitrophenyl)indeno[1,2-b][1]benzothiole;6-iodo-10,10-dimethylindeno[1,2-b][1]benzothiole;4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane (CID 159238993) is 10,10-dimethyl-6-(2-nitrophenyl)indeno[1,2-b][1]benzothiole;6-iodo-10,10-dimethylindeno[1,2-b][1]benzothiole;4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 10,10-dimethyl-6-(2-nitrophenyl)indeno[1,2-b][1]benzothiole;6-iodo-10,10-dimethylindeno[1,2-b][1]benzothiole;4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 10,10-dimethyl-6-(2-nitrophenyl)indeno[1,2-b][1]benzothiole;6-iodo-10,10-dimethylindeno[1,2-b][1]benzothiole;4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane is CC1(C)OB(c2ccccc2[N+](=O)[O-])OC1(C)C.CC1(C)c2ccccc2-c2sc3c(-c4ccccc4[N+](=O)[O-])cccc3c21.CC1(C)c2ccccc2-c2sc3c(I)cccc3c21.
What is the InChIKey of 10,10-dimethyl-6-(2-nitrophenyl)indeno[1,2-b][1]benzothiole;6-iodo-10,10-dimethylindeno[1,2-b][1]benzothiole;4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane?
The InChIKey is KTVHPVIFUIGPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO2S.C17H13IS.C12H16BNO4/c1-23(2)18-12-5-3-9-16(18)22-20(23)17-11-7-10-15(21(17)27-22)14-8-4-6-13-19(14)24(25)26;1-17(2)12-8-4-3-6-10(12)16-14(17)11-7-5-9-13(18)15(11)19-16;1-11(2)12(3,4)18-13(17-11)9-7-5-6-8-10(9)14(15)16/h3-13H,1-2H3;3-9H,1-2H3;5-8H,1-4H3.
What are the key properties of 10,10-dimethyl-6-(2-nitrophenyl)indeno[1,2-b][1]benzothiole;6-iodo-10,10-dimethylindeno[1,2-b][1]benzothiole;4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane?
10,10-dimethyl-6-(2-nitrophenyl)indeno[1,2-b][1]benzothiole;6-iodo-10,10-dimethylindeno[1,2-b][1]benzothiole;4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane has a molecular weight of 996.80 g/mol, XLogP of 14.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-6-(2-nitrophenyl)indeno[1,2-b][1]benzothiole;6-iodo-10,10-dimethylindeno[1,2-b][1]benzothiole;4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159238993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).