[6-[3-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]dibenzothiophen-2-yl]-triphenylsilane

C49H35BSSi — CID 167542363

IUPAC[6-[3-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]dibenzothiophen-2-yl]-triphenylsilane
SMILESc1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3sc4c(-c5cccc(B6c7ccccc7Cc7ccccc76)c5)cccc4c3c2)cc1
InChIInChI=1S/C49H35BSSi/c1-4-20-39(21-5-1)52(40-22-6-2-7-23-40,41-24-8-3-9-25-41)42-30-31-48-45(34-42)44-27-15-26-43(49(44)51-48)35-18-14-19-38(33-35)50-46-28-12-10-16-36(46)32-37-17-11-13-29-47(37)50/h1-31,33-34H,32H2
InChIKeyJZCPIKRXTAEOEU-UHFFFAOYSA-N
MW694.78 g/mol
LogP7.52
Rot. Bonds6

About [6-[3-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]dibenzothiophen-2-yl]-triphenylsilane

[6-[3-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]dibenzothiophen-2-yl]-triphenylsilane (PubChem CID 167542363) has the molecular formula C49H35BSSi and a molecular weight of 694.78 g/mol. Its IUPAC name is [6-[3-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]dibenzothiophen-2-yl]-triphenylsilane.

Molecular Properties

Compound Name[6-[3-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]dibenzothiophen-2-yl]-triphenylsilane
PubChem CID167542363
Molecular FormulaC49H35BSSi
Molecular Weight694.78 g/mol
Exact Mass694.23
IUPAC Name[6-[3-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]dibenzothiophen-2-yl]-triphenylsilane
SMILESc1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3sc4c(-c5cccc(B6c7ccccc7Cc7ccccc76)c5)cccc4c3c2)cc1
InChIInChI=1S/C49H35BSSi/c1-4-20-39(21-5-1)52(40-22-6-2-7-23-40,41-24-8-3-9-25-41)42-30-31-48-45(34-42)44-27-15-26-43(49(44)51-48)35-18-14-19-38(33-35)50-46-28-12-10-16-36(46)32-37-17-11-13-29-47(37)50/h1-31,33-34H,32H2
InChIKeyJZCPIKRXTAEOEU-UHFFFAOYSA-N
XLogP7.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.78
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(3-dibenzothiophen-4-ylphenyl)-[3-(9H-fluoren-1-yl)phenyl]-diphenylsilane
CID 58421117
(6-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-2-yl)-triphenylsilane
CID 166006932
bis(3-carbazol-9-ylphenyl)-diphenylsilane;9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]carbazole
CID 161133194
[3-[4-(2-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane
CID 166588373
3-dibenzothiophen-4-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole;triphenyl-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]silane
CID 164968186
6-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349922
dibenzothiophen-2-yl-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-diphenylsilane
CID 168845229
4-(9H-fluoren-3-yl)-6-(4-phenylphenyl)dibenzothiophene
CID 157122579
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
(4-dibenzothiophen-4-yl-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenyl-tetraphenylen-2-ylsilane
CID 140920363
[3-(2-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-diphenyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)silane
CID 177285321
[3-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]-[4-[(3-carbazol-9-ylphenyl)-diphenylsilyl]phenyl]-diphenylsilane;[3-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]-[4-[4-[(3-carbazol-9-ylphenyl)-diphenylsilyl]phenyl]phenyl]-diphenylsilane;[3-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]-[6-[(3-dibenzothiophen-4-ylphenyl)-diphenylsilyl]dibenzothiophen-4-yl]-diphenylsilane;[3-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]-[8-[(3-dibenzothiophen-4-ylphenyl)-diphenylsilyl]dibenzothiophen-2-yl]-diphenylsilane;[3-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]-[7-[(3-dibenzothiophen-4-ylphenyl)-diphenylsilyl]triphenylen-2-yl]-diphenylsilane
CID 158922018

Frequently Asked Questions

What is the IUPAC name of [6-[3-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]dibenzothiophen-2-yl]-triphenylsilane?
The IUPAC name of [6-[3-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]dibenzothiophen-2-yl]-triphenylsilane (CID 167542363) is [6-[3-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]dibenzothiophen-2-yl]-triphenylsilane.
What is the SMILES notation for [6-[3-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]dibenzothiophen-2-yl]-triphenylsilane?
The canonical SMILES for [6-[3-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]dibenzothiophen-2-yl]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3sc4c(-c5cccc(B6c7ccccc7Cc7ccccc76)c5)cccc4c3c2)cc1.
What is the InChIKey of [6-[3-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]dibenzothiophen-2-yl]-triphenylsilane?
The InChIKey is JZCPIKRXTAEOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35BSSi/c1-4-20-39(21-5-1)52(40-22-6-2-7-23-40,41-24-8-3-9-25-41)42-30-31-48-45(34-42)44-27-15-26-43(49(44)51-48)35-18-14-19-38(33-35)50-46-28-12-10-16-36(46)32-37-17-11-13-29-47(37)50/h1-31,33-34H,32H2.
What are the key properties of [6-[3-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]dibenzothiophen-2-yl]-triphenylsilane?
[6-[3-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]dibenzothiophen-2-yl]-triphenylsilane has a molecular weight of 694.78 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]dibenzothiophen-2-yl]-triphenylsilane is sourced from PubChem (CID 167542363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).