[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

C60H40BNO2Si — CID 177103656

IUPAC[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
SMILESc1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc4c5c(c3)-c3cc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)ccc3OB5c3ccccc3O4)c2)cc1
InChIInChI=1S/C60H40BNO2Si/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)44-39-53-52-38-43(34-35-57(52)64-61-54-30-12-15-33-58(54)63-59(40-44)60(53)61)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
InChIKeyPHGQMUVMRGJYTD-UHFFFAOYSA-N
MW845.88 g/mol
LogP10.77
Rot. Bonds7

About [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

[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 (PubChem CID 177103656) has the molecular formula C60H40BNO2Si and a molecular weight of 845.88 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID177103656
Molecular FormulaC60H40BNO2Si
Molecular Weight845.88 g/mol
Exact Mass845.29
IUPAC Name[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
SMILESc1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc4c5c(c3)-c3cc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)ccc3OB5c3ccccc3O4)c2)cc1
InChIInChI=1S/C60H40BNO2Si/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)44-39-53-52-38-43(34-35-57(52)64-61-54-30-12-15-33-58(54)63-59(40-44)60(53)61)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
InChIKeyPHGQMUVMRGJYTD-UHFFFAOYSA-N
XLogP10.77
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.88
LogP ≤ 510.77
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-[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 with MolForge

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Related Compounds

[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-carbazol-9-yl-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-16-yl)-triphenylsilane
CID 177104578
[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-(11-phenyl-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-5-yl)phenyl]carbazole
CID 177104152
[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-[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
9-[3-[5-(4-carbazol-9-ylphenyl)-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]carbazole
CID 177104771
9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole
CID 177104249
9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole
CID 177103961
9-[11-(3-phenylphenyl)-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-4-yl]carbazole
CID 177104606
[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
10-[3-[11-(3-carbazol-9-ylphenyl)-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-4-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 177105115

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc4c5c(c3)-c3cc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)ccc3OB5c3ccccc3O4)c2)cc1.
What is the InChIKey of [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?
The InChIKey is PHGQMUVMRGJYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40BNO2Si/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)44-39-53-52-38-43(34-35-57(52)64-61-54-30-12-15-33-58(54)63-59(40-44)60(53)61)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-[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?
[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 has a molecular weight of 845.88 g/mol, XLogP of 10.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 177103656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).