3-tert-butyl-9-[6-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)dibenzofuran-2-yl]carbazole

C52H39NO2Si — CID 140937166

IUPAC3-tert-butyl-9-[6-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)dibenzofuran-2-yl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc2oc3c(-c4cccc5c4Oc4ccccc4[Si]5(c4ccccc4)c4ccccc4)cccc3c2c1
InChIInChI=1S/C52H39NO2Si/c1-52(2,3)34-28-30-45-42(32-34)38-20-10-11-24-44(38)53(45)35-29-31-46-43(33-35)41-22-14-21-39(50(41)54-46)40-23-15-27-49-51(40)55-47-25-12-13-26-48(47)56(49,36-16-6-4-7-17-36)37-18-8-5-9-19-37/h4-33H,1-3H3
InChIKeyBFANEOZDOAGHJH-UHFFFAOYSA-N
MW737.98 g/mol
LogP11.13
Rot. Bonds4

About 3-tert-butyl-9-[6-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)dibenzofuran-2-yl]carbazole

3-tert-butyl-9-[6-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)dibenzofuran-2-yl]carbazole (PubChem CID 140937166) has the molecular formula C52H39NO2Si and a molecular weight of 737.98 g/mol. Its IUPAC name is 3-tert-butyl-9-[6-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)dibenzofuran-2-yl]carbazole.

Molecular Properties

Compound Name3-tert-butyl-9-[6-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)dibenzofuran-2-yl]carbazole
PubChem CID140937166
Molecular FormulaC52H39NO2Si
Molecular Weight737.98 g/mol
Exact Mass737.28
IUPAC Name3-tert-butyl-9-[6-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)dibenzofuran-2-yl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc2oc3c(-c4cccc5c4Oc4ccccc4[Si]5(c4ccccc4)c4ccccc4)cccc3c2c1
InChIInChI=1S/C52H39NO2Si/c1-52(2,3)34-28-30-45-42(32-34)38-20-10-11-24-44(38)53(45)35-29-31-46-43(33-35)41-22-14-21-39(50(41)54-46)40-23-15-27-49-51(40)55-47-25-12-13-26-48(47)56(49,36-16-6-4-7-17-36)37-18-8-5-9-19-37/h4-33H,1-3H3
InChIKeyBFANEOZDOAGHJH-UHFFFAOYSA-N
XLogP11.13
TPSA27.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.98
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-ditert-butyl-9-(10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl)carbazole
CID 147463518
9-(6-dibenzofuran-4-yldibenzofuran-2-yl)-3-phenylcarbazole
CID 146532981
[9-[6-(9,9-dimethylxanthen-4-yl)dibenzofuran-2-yl]carbazol-3-yl]-triphenylsilane
CID 140937123
9-[8-[8-(2-carbazol-9-yl-10,10-diphenylbenzo[b][1,4]benzoxasilin-8-yl)dibenzofuran-2-yl]-10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl]carbazole;9-[8-[3-(2-carbazol-9-yl-10,10-diphenylbenzo[b][1,4]benzoxasilin-8-yl)phenyl]-10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl]carbazole;2-[8-(10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl)dibenzofuran-2-yl]-10,10-diphenylbenzo[b][1,4]benzoxasiline
CID 157387555
9-[3-(4-dibenzofuran-2-yl-10-naphthalen-1-ylbenzo[b][1,4]benzoxasilin-10-yl)phenyl]carbazole
CID 177291403
9-(5',5'-diphenylspiro[benzo[b][1,4]benzoxasiline-10,10'-silanthrene]-2'-yl)carbazole
CID 149296374
14-(3-carbazol-9-ylphenyl)-5-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]-8,8,14-triphenyl-1-aza-8,14-disilapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 162769054
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
9-[3-(8-carbazol-9-yldibenzofuran-4-yl)phenyl]-3-dibenzofuran-4-ylcarbazole
CID 58099745
9-(16-carbazol-9-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)carbazole
CID 59147402
9-[8-(5,10,10-triphenylbenzo[b][1]benzosilin-5-yl)dibenzofuran-2-yl]carbazole
CID 58389814
[8-(3,6-ditert-butylcarbazol-9-yl)dibenzofuran-2-yl]-triphenylsilane
CID 58049752

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9-[6-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)dibenzofuran-2-yl]carbazole?
The IUPAC name of 3-tert-butyl-9-[6-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)dibenzofuran-2-yl]carbazole (CID 140937166) is 3-tert-butyl-9-[6-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)dibenzofuran-2-yl]carbazole.
What is the SMILES notation for 3-tert-butyl-9-[6-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)dibenzofuran-2-yl]carbazole?
The canonical SMILES for 3-tert-butyl-9-[6-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)dibenzofuran-2-yl]carbazole is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc2oc3c(-c4cccc5c4Oc4ccccc4[Si]5(c4ccccc4)c4ccccc4)cccc3c2c1.
What is the InChIKey of 3-tert-butyl-9-[6-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)dibenzofuran-2-yl]carbazole?
The InChIKey is BFANEOZDOAGHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39NO2Si/c1-52(2,3)34-28-30-45-42(32-34)38-20-10-11-24-44(38)53(45)35-29-31-46-43(33-35)41-22-14-21-39(50(41)54-46)40-23-15-27-49-51(40)55-47-25-12-13-26-48(47)56(49,36-16-6-4-7-17-36)37-18-8-5-9-19-37/h4-33H,1-3H3.
What are the key properties of 3-tert-butyl-9-[6-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)dibenzofuran-2-yl]carbazole?
3-tert-butyl-9-[6-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)dibenzofuran-2-yl]carbazole has a molecular weight of 737.98 g/mol, XLogP of 11.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9-[6-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)dibenzofuran-2-yl]carbazole is sourced from PubChem (CID 140937166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).