4,6-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyrimidin-2-amine

C54H45N7Si2 — CID 158572755

IUPAC4,6-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyrimidin-2-amine
SMILESC[Si]1(C)c2ccccc2N(c2cc(N3c4ccccc4[Si](C)(C)c4ccccc43)nc(N(c3ccc(-c4ccncc4)cc3)c3ccc(-c4ccncc4)cc3)n2)c2ccccc21
InChIInChI=1S/C54H45N7Si2/c1-62(2)48-17-9-5-13-44(48)60(45-14-6-10-18-49(45)62)52-37-53(61-46-15-7-11-19-50(46)63(3,4)51-20-12-8-16-47(51)61)58-54(57-52)59(42-25-21-38(22-26-42)40-29-33-55-34-30-40)43-27-23-39(24-28-43)41-31-35-56-36-32-41/h5-37H,1-4H3
InChIKeyUTDOUCFHILWSCY-UHFFFAOYSA-N
MW848.18 g/mol
LogP11.28
Rot. Bonds7

About 4,6-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyrimidin-2-amine

4,6-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 158572755) has the molecular formula C54H45N7Si2 and a molecular weight of 848.18 g/mol. Its IUPAC name is 4,6-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyrimidin-2-amine
PubChem CID158572755
Molecular FormulaC54H45N7Si2
Molecular Weight848.18 g/mol
Exact Mass847.33
IUPAC Name4,6-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyrimidin-2-amine
SMILESC[Si]1(C)c2ccccc2N(c2cc(N3c4ccccc4[Si](C)(C)c4ccccc43)nc(N(c3ccc(-c4ccncc4)cc3)c3ccc(-c4ccncc4)cc3)n2)c2ccccc21
InChIInChI=1S/C54H45N7Si2/c1-62(2)48-17-9-5-13-44(48)60(45-14-6-10-18-49(45)62)52-37-53(61-46-15-7-11-19-50(46)63(3,4)51-20-12-8-16-47(51)61)58-54(57-52)59(42-25-21-38(22-26-42)40-29-33-55-34-30-40)43-27-23-39(24-28-43)41-31-35-56-36-32-41/h5-37H,1-4H3
InChIKeyUTDOUCFHILWSCY-UHFFFAOYSA-N
XLogP11.28
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.18
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,6-di(phenoxazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyrimidin-2-amine
CID 154990018
4,6-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine
CID 159185278
2,6-di(phenoxazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyridin-4-amine
CID 154990017
4,6-di(phenothiazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine
CID 154990044
5-[4-[6-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-4-phenyl-2-pyridinyl]phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline
CID 140856453
N-[4-[3-(9,9-dimethyl-[1]benzosilolo[2,3-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 140711993
N-benzyl-N-methyl-4-pyridin-4-ylaniline
CID 23466191
16-(4,6-diphenyl-2-pyridinyl)-5,5-dimethyl-12-phenyl-12,16-diaza-5-silahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene
CID 147654692
N,N-diphenyl-4-(5,10,10-triphenylbenzo[b][1,4]benzazasilin-3-yl)aniline
CID 153458924
5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline
CID 153460425
2-(9,9-dimethylacridin-10-yl)-6-phenothiazin-10-yl-N-(4-pyrazin-2-ylphenyl)-N-(4-pyridin-4-ylphenyl)pyridin-4-amine
CID 154990061
N,N-diphenyl-4-[8-(4-pyridin-4-ylphenyl)naphthalen-1-yl]aniline
CID 121286068

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4,6-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyrimidin-2-amine (CID 158572755) is 4,6-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4,6-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4,6-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyrimidin-2-amine is C[Si]1(C)c2ccccc2N(c2cc(N3c4ccccc4[Si](C)(C)c4ccccc43)nc(N(c3ccc(-c4ccncc4)cc3)c3ccc(-c4ccncc4)cc3)n2)c2ccccc21.
What is the InChIKey of 4,6-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is UTDOUCFHILWSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45N7Si2/c1-62(2)48-17-9-5-13-44(48)60(45-14-6-10-18-49(45)62)52-37-53(61-46-15-7-11-19-50(46)63(3,4)51-20-12-8-16-47(51)61)58-54(57-52)59(42-25-21-38(22-26-42)40-29-33-55-34-30-40)43-27-23-39(24-28-43)41-31-35-56-36-32-41/h5-37H,1-4H3.
What are the key properties of 4,6-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyrimidin-2-amine?
4,6-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 848.18 g/mol, XLogP of 11.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 158572755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).