[3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane

C60H40BNOSSi — CID 177104569

IUPAC[3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane
SMILESc1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc4c5c(c3)-c3ccc(-c6ccccc6-n6c7ccccc7c7ccccc76)cc3SB5c3ccccc3O4)c2)cc1
InChIInChI=1S/C60H40BNOSSi/c1-4-20-44(21-5-1)65(45-22-6-2-7-23-45,46-24-8-3-9-25-46)47-26-18-19-41(37-47)43-38-52-51-36-35-42(40-59(51)64-61-53-30-13-17-34-57(53)63-58(39-43)60(52)61)48-27-10-14-31-54(48)62-55-32-15-11-28-49(55)50-29-12-16-33-56(50)62/h1-40H
InChIKeyJQOKEELBNVWQNO-UHFFFAOYSA-N
MW861.95 g/mol
LogP11.48
Rot. Bonds7

About [3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane

[3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane (PubChem CID 177104569) has the molecular formula C60H40BNOSSi and a molecular weight of 861.95 g/mol. Its IUPAC name is [3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane.

Molecular Properties

Compound Name[3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane
PubChem CID177104569
Molecular FormulaC60H40BNOSSi
Molecular Weight861.95 g/mol
Exact Mass861.27
IUPAC Name[3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane
SMILESc1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc4c5c(c3)-c3ccc(-c6ccccc6-n6c7ccccc7c7ccccc76)cc3SB5c3ccccc3O4)c2)cc1
InChIInChI=1S/C60H40BNOSSi/c1-4-20-44(21-5-1)65(45-22-6-2-7-23-45,46-24-8-3-9-25-46)47-26-18-19-41(37-47)43-38-52-51-36-35-42(40-59(51)64-61-53-30-13-17-34-57(53)63-58(39-43)60(52)61)48-27-10-14-31-54(48)62-55-32-15-11-28-49(55)50-29-12-16-33-56(50)62/h1-40H
InChIKeyJQOKEELBNVWQNO-UHFFFAOYSA-N
XLogP11.48
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.95
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane with MolForge

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Related Compounds

[3-[16-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane
CID 177103901
[3-[11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]-triphenylsilane
CID 177104941
[3-[4-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane
CID 177104659
9-[3-(17-phenyl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)phenyl]carbazole
CID 177105247
[3-[11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]-triphenylsilane
CID 177103673
[11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]-triphenylsilane
CID 177104033
9-[17-(2-phenylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]carbazole
CID 177103720
[3-[5-(2-carbazol-9-ylphenyl)-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]-triphenylsilane
CID 177103627
[3-[16-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane
CID 177103656
[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
9-[2-[11-(2-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]carbazole
CID 177104053
[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 [3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane?
The IUPAC name of [3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane (CID 177104569) is [3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane.
What is the SMILES notation for [3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane?
The canonical SMILES for [3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc4c5c(c3)-c3ccc(-c6ccccc6-n6c7ccccc7c7ccccc76)cc3SB5c3ccccc3O4)c2)cc1.
What is the InChIKey of [3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane?
The InChIKey is JQOKEELBNVWQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40BNOSSi/c1-4-20-44(21-5-1)65(45-22-6-2-7-23-45,46-24-8-3-9-25-46)47-26-18-19-41(37-47)43-38-52-51-36-35-42(40-59(51)64-61-53-30-13-17-34-57(53)63-58(39-43)60(52)61)48-27-10-14-31-54(48)62-55-32-15-11-28-49(55)50-29-12-16-33-56(50)62/h1-40H.
What are the key properties of [3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane?
[3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane has a molecular weight of 861.95 g/mol, XLogP of 11.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[17-(2-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 177104569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).