N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine

C41H33NS4Si — CID 123390215

IUPACN-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine
SMILESCC1(C)c2ccccc2Sc2c(N(c3cccc4c3Sc3ccccc3S4)c3cccc4c3Sc3ccccc3[Si]4(C)C)cccc21
InChIInChI=1S/C41H33NS4Si/c1-41(2)26-14-5-6-19-31(26)44-38-27(41)15-11-16-28(38)42(29-17-12-23-35-39(29)45-33-21-8-7-20-32(33)43-35)30-18-13-25-37-40(30)46-34-22-9-10-24-36(34)47(37,3)4/h5-25H,1-4H3
InChIKeyKKOGAZOQGRMGIZ-UHFFFAOYSA-N
MW696.08 g/mol
LogP11.85
Rot. Bonds3

About N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine

N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine (PubChem CID 123390215) has the molecular formula C41H33NS4Si and a molecular weight of 696.08 g/mol. Its IUPAC name is N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine.

Molecular Properties

Compound NameN-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine
PubChem CID123390215
Molecular FormulaC41H33NS4Si
Molecular Weight696.08 g/mol
Exact Mass695.13
IUPAC NameN-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine
SMILESCC1(C)c2ccccc2Sc2c(N(c3cccc4c3Sc3ccccc3S4)c3cccc4c3Sc3ccccc3[Si]4(C)C)cccc21
InChIInChI=1S/C41H33NS4Si/c1-41(2)26-14-5-6-19-31(26)44-38-27(41)15-11-16-28(38)42(29-17-12-23-35-39(29)45-33-21-8-7-20-32(33)43-35)30-18-13-25-37-40(30)46-34-22-9-10-24-36(34)47(37,3)4/h5-25H,1-4H3
InChIKeyKKOGAZOQGRMGIZ-UHFFFAOYSA-N
XLogP11.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.08
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine with MolForge

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Related Compounds

N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine
CID 123364850
10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine
CID 123217941
N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine
CID 123542124
4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline
CID 118133987
9,9-dimethyl-N-naphthalen-1-yl-N-(4-phenylphenyl)thioxanthen-4-amine
CID 118134144
10,10-dimethyl-N,N-diphenylbenzo[b][1,4]benzothiasilin-4-amine;10,10-dimethyl-N,N-diphenylbenzo[b][1,4]benzoxasilin-4-amine;N,N,10,10-tetraphenylbenzo[b][1,4]benzoxasilin-4-amine;N,N,9,9-tetraphenylthioxanthen-4-amine;N,N,9,9-tetraphenylxanthen-4-amine
CID 161391999
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-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine
CID 118134069
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
(9,9-dimethylthioxanthen-4-yl)boronic acid
CID 123294352
N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 123221354
N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine
CID 118134091

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine?
The IUPAC name of N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine (CID 123390215) is N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine.
What is the SMILES notation for N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine?
The canonical SMILES for N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine is CC1(C)c2ccccc2Sc2c(N(c3cccc4c3Sc3ccccc3S4)c3cccc4c3Sc3ccccc3[Si]4(C)C)cccc21.
What is the InChIKey of N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine?
The InChIKey is KKOGAZOQGRMGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33NS4Si/c1-41(2)26-14-5-6-19-31(26)44-38-27(41)15-11-16-28(38)42(29-17-12-23-35-39(29)45-33-21-8-7-20-32(33)43-35)30-18-13-25-37-40(30)46-34-22-9-10-24-36(34)47(37,3)4/h5-25H,1-4H3.
What are the key properties of N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine?
N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine has a molecular weight of 696.08 g/mol, XLogP of 11.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine is sourced from PubChem (CID 123390215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).