N,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline

C58H45NOS3Si2 — CID 123782068

IUPACN,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline
SMILESC[Si]1(C)c2ccccc2Sc2c(-c3ccc(N(c4ccc(-c5cccc6c5Sc5ccccc5O6)cc4)c4ccc(-c5cccc6c5Sc5ccccc5[Si]6(C)C)cc4)cc3)cccc21
InChIInChI=1S/C58H45NOS3Si2/c1-64(2)52-22-9-7-20-50(52)62-57-45(15-12-24-54(57)64)39-28-34-42(35-29-39)59(41-32-26-38(27-33-41)44-14-11-18-48-56(44)61-49-19-6-5-17-47(49)60-48)43-36-30-40(31-37-43)46-16-13-25-55-58(46)63-51-21-8-10-23-53(51)65(55,3)4/h5-37H,1-4H3
InChIKeyKJJIVIONJQWTIQ-UHFFFAOYSA-N
MW924.38 g/mol
LogP14.99
Rot. Bonds6

About N,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline

N,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline (PubChem CID 123782068) has the molecular formula C58H45NOS3Si2 and a molecular weight of 924.38 g/mol. Its IUPAC name is N,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline.

Molecular Properties

Compound NameN,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline
PubChem CID123782068
Molecular FormulaC58H45NOS3Si2
Molecular Weight924.38 g/mol
Exact Mass923.22
IUPAC NameN,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline
SMILESC[Si]1(C)c2ccccc2Sc2c(-c3ccc(N(c4ccc(-c5cccc6c5Sc5ccccc5O6)cc4)c4ccc(-c5cccc6c5Sc5ccccc5[Si]6(C)C)cc4)cc3)cccc21
InChIInChI=1S/C58H45NOS3Si2/c1-64(2)52-22-9-7-20-50(52)62-57-45(15-12-24-54(57)64)39-28-34-42(35-29-39)59(41-32-26-38(27-33-41)44-14-11-18-48-56(44)61-49-19-6-5-17-47(49)60-48)43-36-30-40(31-37-43)46-16-13-25-55-58(46)63-51-21-8-10-23-53(51)65(55,3)4/h5-37H,1-4H3
InChIKeyKJJIVIONJQWTIQ-UHFFFAOYSA-N
XLogP14.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.38
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-(4-dibenzo-p-dioxin-1-ylphenyl)-N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenylaniline;N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline;N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline;N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenyl-N-(4-thianthren-1-ylphenyl)aniline
CID 159509314
N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline
CID 123521859
4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline
CID 123864613
N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 123221354
N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine
CID 123880201
10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine
CID 123217941
4-dibenzo-p-dioxin-1-yl-N,N-bis[4-(9,9-dimethylthioxanthen-4-yl)phenyl]aniline;4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline;4-(9,9-dimethylxanthen-4-yl)-N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline
CID 159730276
N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 118133947
N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline
CID 123177063
4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline
CID 118133987
N-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethyl-N-[4-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)phenyl]indeno[1,2-a]oxanthren-10-amine
CID 123954499
N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 123808366

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline?
The IUPAC name of N,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline (CID 123782068) is N,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline.
What is the SMILES notation for N,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline?
The canonical SMILES for N,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline is C[Si]1(C)c2ccccc2Sc2c(-c3ccc(N(c4ccc(-c5cccc6c5Sc5ccccc5O6)cc4)c4ccc(-c5cccc6c5Sc5ccccc5[Si]6(C)C)cc4)cc3)cccc21.
What is the InChIKey of N,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline?
The InChIKey is KJJIVIONJQWTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45NOS3Si2/c1-64(2)52-22-9-7-20-50(52)62-57-45(15-12-24-54(57)64)39-28-34-42(35-29-39)59(41-32-26-38(27-33-41)44-14-11-18-48-56(44)61-49-19-6-5-17-47(49)60-48)43-36-30-40(31-37-43)46-16-13-25-55-58(46)63-51-21-8-10-23-53(51)65(55,3)4/h5-37H,1-4H3.
What are the key properties of N,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline?
N,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline has a molecular weight of 924.38 g/mol, XLogP of 14.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline is sourced from PubChem (CID 123782068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).