[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

C60H40BNOSSi — CID 177104941

IUPAC[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
SMILESc1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccc4c(c3)SB3c5ccccc5Oc5cc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)cc-4c53)c2)cc1
InChIInChI=1S/C60H40BNOSSi/c1-4-21-46(22-5-1)65(47-23-6-2-7-24-47,48-25-8-3-9-26-48)49-27-17-19-42(37-49)43-34-35-52-53-38-44(39-58-60(53)61(64-59(52)40-43)54-30-12-15-33-57(54)63-58)41-18-16-20-45(36-41)62-55-31-13-10-28-50(55)51-29-11-14-32-56(51)62/h1-40H
InChIKeyXABKFNLUJCZQFA-UHFFFAOYSA-N
MW861.95 g/mol
LogP11.48
Rot. Bonds7

About [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

[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 (PubChem CID 177104941) has the molecular formula C60H40BNOSSi and a molecular weight of 861.95 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID177104941
Molecular FormulaC60H40BNOSSi
Molecular Weight861.95 g/mol
Exact Mass861.27
IUPAC Name[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
SMILESc1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccc4c(c3)SB3c5ccccc5Oc5cc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)cc-4c53)c2)cc1
InChIInChI=1S/C60H40BNOSSi/c1-4-21-46(22-5-1)65(47-23-6-2-7-24-47,48-25-8-3-9-26-48)49-27-17-19-42(37-49)43-34-35-52-53-38-44(39-58-60(53)61(64-59(52)40-43)54-30-12-15-33-57(54)63-58)41-18-16-20-45(36-41)62-55-31-13-10-28-50(55)51-29-11-14-32-56(51)62/h1-40H
InChIKeyXABKFNLUJCZQFA-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-[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 with MolForge

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Related Compounds

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-[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
[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
[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-[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-[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-[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
9-(11-carbazol-9-yl-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)carbazole
CID 177104881
[3-(5-carbazol-9-yl-8,20-dioxa-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 177104035
[11-(4-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]-triphenylsilane
CID 177104315
9-[3-(4,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]carbazole
CID 144878708

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccc4c(c3)SB3c5ccccc5Oc5cc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)cc-4c53)c2)cc1.
What is the InChIKey of [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?
The InChIKey is XABKFNLUJCZQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40BNOSSi/c1-4-21-46(22-5-1)65(47-23-6-2-7-24-47,48-25-8-3-9-26-48)49-27-17-19-42(37-49)43-34-35-52-53-38-44(39-58-60(53)61(64-59(52)40-43)54-30-12-15-33-57(54)63-58)41-18-16-20-45(36-41)62-55-31-13-10-28-50(55)51-29-11-14-32-56(51)62/h1-40H.
What are the key properties of [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?
[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 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-[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 is sourced from PubChem (CID 177104941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).