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

C66H48N6Si2 — CID 59221066

IUPAC5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-bis(1,10-phenanthrolin-2-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
SMILESC[Si]1(C)c2ccccc2N(c2ccc3c(-c4ccc5ccc6cccnc6c5n4)c4cc(N5c6ccccc6[Si](C)(C)c6ccccc65)ccc4c(-c4ccc5ccc6cccnc6c5n4)c3c2)c2ccccc21
InChIInChI=1S/C66H48N6Si2/c1-73(2)57-21-9-5-17-53(57)71(54-18-6-10-22-58(54)73)45-31-33-47-49(39-45)61(51-35-29-43-27-25-41-15-13-37-67-63(41)65(43)69-51)48-34-32-46(72-55-19-7-11-23-59(55)74(3,4)60-24-12-8-20-56(60)72)40-50(48)62(47)52-36-30-44-28-26-42-16-14-38-68-64(42)66(44)70-52/h5-40H,1-4H3
InChIKeyYRWYLRVXAMMPSZ-UHFFFAOYSA-N
MW981.32 g/mol
LogP14.73
Rot. Bonds4

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

5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-bis(1,10-phenanthrolin-2-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (PubChem CID 59221066) has the molecular formula C66H48N6Si2 and a molecular weight of 981.32 g/mol. Its IUPAC name is 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-bis(1,10-phenanthrolin-2-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-bis(1,10-phenanthrolin-2-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
PubChem CID59221066
Molecular FormulaC66H48N6Si2
Molecular Weight981.32 g/mol
Exact Mass980.35
IUPAC Name5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-bis(1,10-phenanthrolin-2-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
SMILESC[Si]1(C)c2ccccc2N(c2ccc3c(-c4ccc5ccc6cccnc6c5n4)c4cc(N5c6ccccc6[Si](C)(C)c6ccccc65)ccc4c(-c4ccc5ccc6cccnc6c5n4)c3c2)c2ccccc21
InChIInChI=1S/C66H48N6Si2/c1-73(2)57-21-9-5-17-53(57)71(54-18-6-10-22-58(54)73)45-31-33-47-49(39-45)61(51-35-29-43-27-25-41-15-13-37-67-63(41)65(43)69-51)48-34-32-46(72-55-19-7-11-23-59(55)74(3,4)60-24-12-8-20-56(60)72)40-50(48)62(47)52-36-30-44-28-26-42-16-14-38-68-64(42)66(44)70-52/h5-40H,1-4H3
InChIKeyYRWYLRVXAMMPSZ-UHFFFAOYSA-N
XLogP14.73
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.32
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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-bis(1,10-phenanthrolin-2-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-bis(1,10-phenanthrolin-2-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (CID 59221066) is 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-bis(1,10-phenanthrolin-2-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-bis(1,10-phenanthrolin-2-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-bis(1,10-phenanthrolin-2-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is C[Si]1(C)c2ccccc2N(c2ccc3c(-c4ccc5ccc6cccnc6c5n4)c4cc(N5c6ccccc6[Si](C)(C)c6ccccc65)ccc4c(-c4ccc5ccc6cccnc6c5n4)c3c2)c2ccccc21.
What is the InChIKey of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-bis(1,10-phenanthrolin-2-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?
The InChIKey is YRWYLRVXAMMPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N6Si2/c1-73(2)57-21-9-5-17-53(57)71(54-18-6-10-22-58(54)73)45-31-33-47-49(39-45)61(51-35-29-43-27-25-41-15-13-37-67-63(41)65(43)69-51)48-34-32-46(72-55-19-7-11-23-59(55)74(3,4)60-24-12-8-20-56(60)72)40-50(48)62(47)52-36-30-44-28-26-42-16-14-38-68-64(42)66(44)70-52/h5-40H,1-4H3.
What are the key properties of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-bis(1,10-phenanthrolin-2-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?
5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-bis(1,10-phenanthrolin-2-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline has a molecular weight of 981.32 g/mol, XLogP of 14.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-bis(1,10-phenanthrolin-2-yl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 59221066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).