5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline

C60H46N4Si2 — CID 59219729

IUPAC5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
SMILESC[Si]1(C)c2ccccc2N(c2ccc3c(-c4nccc5ccccc45)c4cc(N5c6ccccc6[Si](C)(C)c6ccccc65)ccc4c(-c4nccc5ccccc45)c3c2)c2ccccc21
InChIInChI=1S/C60H46N4Si2/c1-65(2)53-25-13-9-21-49(53)63(50-22-10-14-26-54(50)65)41-29-31-45-47(37-41)57(59-43-19-7-5-17-39(43)33-35-61-59)46-32-30-42(38-48(46)58(45)60-44-20-8-6-18-40(44)34-36-62-60)64-51-23-11-15-27-55(51)66(3,4)56-28-16-12-24-52(56)64/h5-38H,1-4H3
InChIKeyUODZTFOLRIFTSW-UHFFFAOYSA-N
MW879.23 g/mol
LogP13.64
Rot. Bonds4

About 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline

5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (PubChem CID 59219729) has the molecular formula C60H46N4Si2 and a molecular weight of 879.23 g/mol. Its IUPAC name is 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline.

Molecular Properties

Compound Name5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
PubChem CID59219729
Molecular FormulaC60H46N4Si2
Molecular Weight879.23 g/mol
Exact Mass878.33
IUPAC Name5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
SMILESC[Si]1(C)c2ccccc2N(c2ccc3c(-c4nccc5ccccc45)c4cc(N5c6ccccc6[Si](C)(C)c6ccccc65)ccc4c(-c4nccc5ccccc45)c3c2)c2ccccc21
InChIInChI=1S/C60H46N4Si2/c1-65(2)53-25-13-9-21-49(53)63(50-22-10-14-26-54(50)65)41-29-31-45-47(37-41)57(59-43-19-7-5-17-39(43)33-35-61-59)46-32-30-42(38-48(46)58(45)60-44-20-8-6-18-40(44)34-36-62-60)64-51-23-11-15-27-55(51)66(3,4)56-28-16-12-24-52(56)64/h5-38H,1-4H3
InChIKeyUODZTFOLRIFTSW-UHFFFAOYSA-N
XLogP13.64
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.23
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?
The IUPAC name of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (CID 59219729) is 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline.
What is the SMILES notation for 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?
The canonical SMILES for 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is C[Si]1(C)c2ccccc2N(c2ccc3c(-c4nccc5ccccc45)c4cc(N5c6ccccc6[Si](C)(C)c6ccccc65)ccc4c(-c4nccc5ccccc45)c3c2)c2ccccc21.
What is the InChIKey of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?
The InChIKey is UODZTFOLRIFTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N4Si2/c1-65(2)53-25-13-9-21-49(53)63(50-22-10-14-26-54(50)65)41-29-31-45-47(37-41)57(59-43-19-7-5-17-39(43)33-35-61-59)46-32-30-42(38-48(46)58(45)60-44-20-8-6-18-40(44)34-36-62-60)64-51-23-11-15-27-55(51)66(3,4)56-28-16-12-24-52(56)64/h5-38H,1-4H3.
What are the key properties of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?
5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline has a molecular weight of 879.23 g/mol, XLogP of 13.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 59219729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).