5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline

C52H42N4Si2 — CID 59219711

IUPAC5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
SMILESC[Si]1(C)c2ccccc2N(c2ccc3c(-c4ccccn4)c4cc(N5c6ccccc6[Si](C)(C)c6ccccc65)ccc4c(-c4ccccn4)c3c2)c2ccccc21
InChIInChI=1S/C52H42N4Si2/c1-57(2)47-23-9-5-19-43(47)55(44-20-6-10-24-48(44)57)35-27-29-37-39(33-35)51(41-17-13-15-31-53-41)38-30-28-36(34-40(38)52(37)42-18-14-16-32-54-42)56-45-21-7-11-25-49(45)58(3,4)50-26-12-8-22-46(50)56/h5-34H,1-4H3
InChIKeyCRKQJTJNSMUTOJ-UHFFFAOYSA-N
MW779.11 g/mol
LogP11.33
Rot. Bonds4

About 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline

5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (PubChem CID 59219711) has the molecular formula C52H42N4Si2 and a molecular weight of 779.11 g/mol. Its IUPAC name is 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dipyridin-2-ylanthracen-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-dipyridin-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
PubChem CID59219711
Molecular FormulaC52H42N4Si2
Molecular Weight779.11 g/mol
Exact Mass778.29
IUPAC Name5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
SMILESC[Si]1(C)c2ccccc2N(c2ccc3c(-c4ccccn4)c4cc(N5c6ccccc6[Si](C)(C)c6ccccc65)ccc4c(-c4ccccn4)c3c2)c2ccccc21
InChIInChI=1S/C52H42N4Si2/c1-57(2)47-23-9-5-19-43(47)55(44-20-6-10-24-48(44)57)35-27-29-37-39(33-35)51(41-17-13-15-31-53-41)38-30-28-36(34-40(38)52(37)42-18-14-16-32-54-42)56-45-21-7-11-25-49(45)58(3,4)50-26-12-8-22-46(50)56/h5-34H,1-4H3
InChIKeyCRKQJTJNSMUTOJ-UHFFFAOYSA-N
XLogP11.33
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.11
LogP ≤ 511.33
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-dipyridin-2-ylanthracen-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-dipyridin-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (CID 59219711) is 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dipyridin-2-ylanthracen-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-dipyridin-2-ylanthracen-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-dipyridin-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is C[Si]1(C)c2ccccc2N(c2ccc3c(-c4ccccn4)c4cc(N5c6ccccc6[Si](C)(C)c6ccccc65)ccc4c(-c4ccccn4)c3c2)c2ccccc21.
What is the InChIKey of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?
The InChIKey is CRKQJTJNSMUTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N4Si2/c1-57(2)47-23-9-5-19-43(47)55(44-20-6-10-24-48(44)57)35-27-29-37-39(33-35)51(41-17-13-15-31-53-41)38-30-28-36(34-40(38)52(37)42-18-14-16-32-54-42)56-45-21-7-11-25-49(45)58(3,4)50-26-12-8-22-46(50)56/h5-34H,1-4H3.
What are the key properties of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?
5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline has a molecular weight of 779.11 g/mol, XLogP of 11.33, 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-dipyridin-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 59219711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).