(6-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-2-yl)-triphenylsilane

C42H29BOSSi — CID 166006932

IUPAC(6-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-2-yl)-triphenylsilane
SMILESc1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3sc4c(B5c6ccccc6Oc6ccccc65)cccc4c3c2)cc1
InChIInChI=1S/C42H29BOSSi/c1-4-15-30(16-5-1)46(31-17-6-2-7-18-31,32-19-8-3-9-20-32)33-27-28-41-35(29-33)34-21-14-24-38(42(34)45-41)43-36-22-10-12-25-39(36)44-40-26-13-11-23-37(40)43/h1-29H
InChIKeyQSLWQGHCHZOBCL-UHFFFAOYSA-N
MW620.66 g/mol
LogP6.05
Rot. Bonds5

About (6-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-2-yl)-triphenylsilane

(6-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-2-yl)-triphenylsilane (PubChem CID 166006932) has the molecular formula C42H29BOSSi and a molecular weight of 620.66 g/mol. Its IUPAC name is (6-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-2-yl)-triphenylsilane.

Molecular Properties

Compound Name(6-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-2-yl)-triphenylsilane
PubChem CID166006932
Molecular FormulaC42H29BOSSi
Molecular Weight620.66 g/mol
Exact Mass620.18
IUPAC Name(6-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-2-yl)-triphenylsilane
SMILESc1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3sc4c(B5c6ccccc6Oc6ccccc65)cccc4c3c2)cc1
InChIInChI=1S/C42H29BOSSi/c1-4-15-30(16-5-1)46(31-17-6-2-7-18-31,32-19-8-3-9-20-32)33-27-28-41-35(29-33)34-21-14-24-38(42(34)45-41)43-36-22-10-12-25-39(36)44-40-26-13-11-23-37(40)43/h1-29H
InChIKeyQSLWQGHCHZOBCL-UHFFFAOYSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[6-[3-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]dibenzothiophen-2-yl]-triphenylsilane
CID 167542363
dibenzothiophen-2-yl-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-diphenylsilane
CID 90250529
dibenzothiophen-4-yl-diphenyl-[3-(10-phenylbenzo[b][1,4]benzoxasilin-10-yl)phenyl]silane
CID 140831665
dibenzothiophen-2-yl-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane
CID 168845229
[3-carbazol-9-yl-4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-triphenylsilane
CID 170925410
[4-carbazol-9-yl-3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-triphenylsilane
CID 170925380
[4-(8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-triphenylsilane
CID 170925334
4-(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 123436413
[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]phenyl]-triphenylsilane
CID 170925366
dibenzothiophen-4-yl-[6-[dibenzothiophen-4-yl(diphenyl)silyl]dibenzothiophen-4-yl]-diphenylsilane
CID 154007138
8,14-dioxa-10,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl(triphenyl)silane
CID 157214938
[3-(11-carbazol-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-triphenylsilane
CID 170925385

Frequently Asked Questions

What is the IUPAC name of (6-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-2-yl)-triphenylsilane?
The IUPAC name of (6-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-2-yl)-triphenylsilane (CID 166006932) is (6-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-2-yl)-triphenylsilane.
What is the SMILES notation for (6-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-2-yl)-triphenylsilane?
The canonical SMILES for (6-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-2-yl)-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3sc4c(B5c6ccccc6Oc6ccccc65)cccc4c3c2)cc1.
What is the InChIKey of (6-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-2-yl)-triphenylsilane?
The InChIKey is QSLWQGHCHZOBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29BOSSi/c1-4-15-30(16-5-1)46(31-17-6-2-7-18-31,32-19-8-3-9-20-32)33-27-28-41-35(29-33)34-21-14-24-38(42(34)45-41)43-36-22-10-12-25-39(36)44-40-26-13-11-23-37(40)43/h1-29H.
What are the key properties of (6-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-2-yl)-triphenylsilane?
(6-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-2-yl)-triphenylsilane has a molecular weight of 620.66 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-2-yl)-triphenylsilane is sourced from PubChem (CID 166006932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).