10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline

C57H44OSi — CID 140947679

IUPAC10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline
SMILES[2H]C([2H])([2H])c1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Oc1ccccc1[Si]2(C)C
InChIInChI=1S/C57H44OSi/c1-39-33-38-49-57(58-47-31-19-20-32-48(47)59(49,2)3)50(39)45-34-36-46(37-35-45)56-54(43-27-15-7-16-28-43)52(41-23-11-5-12-24-41)51(40-21-9-4-10-22-40)53(42-25-13-6-14-26-42)55(56)44-29-17-8-18-30-44/h4-38H,1-3H3/i1D3
InChIKeyQCCBTDFFEPSKAN-FIBGUPNXSA-N
MW776.08 g/mol
LogP14.59
Rot. Bonds8

About 10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline

10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline (PubChem CID 140947679) has the molecular formula C57H44OSi and a molecular weight of 776.08 g/mol. Its IUPAC name is 10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline.

Molecular Properties

Compound Name10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline
PubChem CID140947679
Molecular FormulaC57H44OSi
Molecular Weight776.08 g/mol
Exact Mass775.33
IUPAC Name10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline
SMILES[2H]C([2H])([2H])c1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Oc1ccccc1[Si]2(C)C
InChIInChI=1S/C57H44OSi/c1-39-33-38-49-57(58-47-31-19-20-32-48(47)59(49,2)3)50(39)45-34-36-46(37-35-45)56-54(43-27-15-7-16-28-43)52(41-23-11-5-12-24-41)51(40-21-9-4-10-22-40)53(42-25-13-6-14-26-42)55(56)44-29-17-8-18-30-44/h4-38H,1-3H3/i1D3
InChIKeyQCCBTDFFEPSKAN-FIBGUPNXSA-N
XLogP14.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.08
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4,5-trimethyl-2-(3,10,10-trimethylbenzo[b][1,4]benzoxasilin-4-yl)pyridin-1-ium
CID 140839635
2-[3,7,10,10-tetrakis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-6-tetraphenylen-2-yl-3,7,10,10-tetrakis(trideuteriomethyl)benzo[b][1,4]benzoxasiline
CID 168793005
8-methyl-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]spiro[[1,4]benzoxasilino[2,3-d]pyrimidine-5,10'-benzo[b][1,4]benzoxasiline]
CID 140947616
3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene]
CID 140947694
4-[4-[4-[9,9-bis(trideuteriomethyl)xanthen-4-yl]-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasiline
CID 168793202
N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 123808366
4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]
CID 140947611
N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline
CID 123521859
1,5-dimethyl-4-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzoxasilin-2-yl)pyridin-1-ium
CID 158756758
4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline
CID 174068734
5,5-dimethyl-N-(3-methylphenyl)-N,8,8-triphenylfluoreno[4,3-b][1,4]benzoxasilin-11-amine
CID 123369446
3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline]
CID 140947663

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline?
The IUPAC name of 10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline (CID 140947679) is 10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline.
What is the SMILES notation for 10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline?
The canonical SMILES for 10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline is [2H]C([2H])([2H])c1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Oc1ccccc1[Si]2(C)C.
What is the InChIKey of 10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline?
The InChIKey is QCCBTDFFEPSKAN-FIBGUPNXSA-N. The full InChI is InChI=1S/C57H44OSi/c1-39-33-38-49-57(58-47-31-19-20-32-48(47)59(49,2)3)50(39)45-34-36-46(37-35-45)56-54(43-27-15-7-16-28-43)52(41-23-11-5-12-24-41)51(40-21-9-4-10-22-40)53(42-25-13-6-14-26-42)55(56)44-29-17-8-18-30-44/h4-38H,1-3H3/i1D3.
What are the key properties of 10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline?
10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline has a molecular weight of 776.08 g/mol, XLogP of 14.59, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline is sourced from PubChem (CID 140947679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).