3-[6-[3-(2,8-dihexoxy-7-methyldibenzothiophen-3-yl)-7-methyl-5,5-diphenylbenzo[b][1]benzosilol-8-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine

C66H75NO3SSi — CID 140597371

IUPAC3-[6-[3-(2,8-dihexoxy-7-methyldibenzothiophen-3-yl)-7-methyl-5,5-diphenylbenzo[b][1]benzosilol-8-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine
SMILESCCCCCCOc1cc2c(cc1C)sc1cc(-c3ccc4c(c3)[Si](c3ccccc3)(c3ccccc3)c3cc(C)c(OCCCCCCC5N(c6ccccc6)C5(C)C)cc3-4)c(OCCCCCC)cc12
InChIInChI=1S/C66H75NO3SSi/c1-7-9-11-25-37-68-58-43-55-56-44-60(70-39-26-12-10-8-2)54(46-62(56)71-61(55)40-47(58)3)49-35-36-53-57-45-59(69-38-27-14-13-24-34-65-66(5,6)67(65)50-28-18-15-19-29-50)48(4)41-63(57)72(64(53)42-49,51-30-20-16-21-31-51)52-32-22-17-23-33-52/h15-23,28-33,35-36,40-46,65H,7-14,24-27,34,37-39H2,1-6H3
InChIKeyDUYXILIIFWJURG-UHFFFAOYSA-N
MW990.48 g/mol
LogP15.61
Rot. Bonds24

About 3-[6-[3-(2,8-dihexoxy-7-methyldibenzothiophen-3-yl)-7-methyl-5,5-diphenylbenzo[b][1]benzosilol-8-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine

3-[6-[3-(2,8-dihexoxy-7-methyldibenzothiophen-3-yl)-7-methyl-5,5-diphenylbenzo[b][1]benzosilol-8-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine (PubChem CID 140597371) has the molecular formula C66H75NO3SSi and a molecular weight of 990.48 g/mol. Its IUPAC name is 3-[6-[3-(2,8-dihexoxy-7-methyldibenzothiophen-3-yl)-7-methyl-5,5-diphenylbenzo[b][1]benzosilol-8-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine.

Molecular Properties

Compound Name3-[6-[3-(2,8-dihexoxy-7-methyldibenzothiophen-3-yl)-7-methyl-5,5-diphenylbenzo[b][1]benzosilol-8-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine
PubChem CID140597371
Molecular FormulaC66H75NO3SSi
Molecular Weight990.48 g/mol
Exact Mass989.52
IUPAC Name3-[6-[3-(2,8-dihexoxy-7-methyldibenzothiophen-3-yl)-7-methyl-5,5-diphenylbenzo[b][1]benzosilol-8-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine
SMILESCCCCCCOc1cc2c(cc1C)sc1cc(-c3ccc4c(c3)[Si](c3ccccc3)(c3ccccc3)c3cc(C)c(OCCCCCCC5N(c6ccccc6)C5(C)C)cc3-4)c(OCCCCCC)cc12
InChIInChI=1S/C66H75NO3SSi/c1-7-9-11-25-37-68-58-43-55-56-44-60(70-39-26-12-10-8-2)54(46-62(56)71-61(55)40-47(58)3)49-35-36-53-57-45-59(69-38-27-14-13-24-34-65-66(5,6)67(65)50-28-18-15-19-29-50)48(4)41-63(57)72(64(53)42-49,51-30-20-16-21-31-51)52-32-22-17-23-33-52/h15-23,28-33,35-36,40-46,65H,7-14,24-27,34,37-39H2,1-6H3
InChIKeyDUYXILIIFWJURG-UHFFFAOYSA-N
XLogP15.61
TPSA30.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.48
LogP ≤ 515.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[6-[3-(2,8-dihexoxy-7-methyldibenzothiophen-3-yl)-7-methyl-5,5-diphenylbenzo[b][1]benzosilol-8-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine with MolForge

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Related Compounds

3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine
CID 158748708
3,7-dimethyl-2,8-dipentoxy-5,5-bis(4-pentylphenyl)benzo[b][1]benzosilole
CID 59167384
2,8-dimethyldibenzofuran;3,7-dimethyldibenzofuran;2,8-dimethyldibenzothiophene;3,7-dimethyldibenzothiophene;3,7-dimethyldibenzothiophene 5,5-dioxide;3,7-dimethyldibenzothiophene 5-oxide;3,7-dimethyl-5,5-diphenylbenzo[b][1]benzosilole;2,7-dimethylthioxanthen-9-one;2,7-dimethylxanthen-9-one;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene
CID 164988841
3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline
CID 59167408
2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
CID 132990475
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 88854094
4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine
CID 59167493
2-methyl-1-octoxy-4-phenylbenzene
CID 23393452
3,7-dibromo-2,8-dioctoxydibenzothiophene
CID 59835956
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene
CID 101153566

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(2,8-dihexoxy-7-methyldibenzothiophen-3-yl)-7-methyl-5,5-diphenylbenzo[b][1]benzosilol-8-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine?
The IUPAC name of 3-[6-[3-(2,8-dihexoxy-7-methyldibenzothiophen-3-yl)-7-methyl-5,5-diphenylbenzo[b][1]benzosilol-8-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine (CID 140597371) is 3-[6-[3-(2,8-dihexoxy-7-methyldibenzothiophen-3-yl)-7-methyl-5,5-diphenylbenzo[b][1]benzosilol-8-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine.
What is the SMILES notation for 3-[6-[3-(2,8-dihexoxy-7-methyldibenzothiophen-3-yl)-7-methyl-5,5-diphenylbenzo[b][1]benzosilol-8-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine?
The canonical SMILES for 3-[6-[3-(2,8-dihexoxy-7-methyldibenzothiophen-3-yl)-7-methyl-5,5-diphenylbenzo[b][1]benzosilol-8-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine is CCCCCCOc1cc2c(cc1C)sc1cc(-c3ccc4c(c3)[Si](c3ccccc3)(c3ccccc3)c3cc(C)c(OCCCCCCC5N(c6ccccc6)C5(C)C)cc3-4)c(OCCCCCC)cc12.
What is the InChIKey of 3-[6-[3-(2,8-dihexoxy-7-methyldibenzothiophen-3-yl)-7-methyl-5,5-diphenylbenzo[b][1]benzosilol-8-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine?
The InChIKey is DUYXILIIFWJURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H75NO3SSi/c1-7-9-11-25-37-68-58-43-55-56-44-60(70-39-26-12-10-8-2)54(46-62(56)71-61(55)40-47(58)3)49-35-36-53-57-45-59(69-38-27-14-13-24-34-65-66(5,6)67(65)50-28-18-15-19-29-50)48(4)41-63(57)72(64(53)42-49,51-30-20-16-21-31-51)52-32-22-17-23-33-52/h15-23,28-33,35-36,40-46,65H,7-14,24-27,34,37-39H2,1-6H3.
What are the key properties of 3-[6-[3-(2,8-dihexoxy-7-methyldibenzothiophen-3-yl)-7-methyl-5,5-diphenylbenzo[b][1]benzosilol-8-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine?
3-[6-[3-(2,8-dihexoxy-7-methyldibenzothiophen-3-yl)-7-methyl-5,5-diphenylbenzo[b][1]benzosilol-8-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine has a molecular weight of 990.48 g/mol, XLogP of 15.61, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(2,8-dihexoxy-7-methyldibenzothiophen-3-yl)-7-methyl-5,5-diphenylbenzo[b][1]benzosilol-8-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine is sourced from PubChem (CID 140597371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).