[3-[11-tert-butyl-5-carbazol-9-yl-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-17-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane

C106H79BN2OSi2 — CID 170526762

IUPAC[3-[11-tert-butyl-5-carbazol-9-yl-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-17-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane
SMILESCC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-c4cc([Si](c5ccccc5)(c5ccccc5)c5cccc(-c6ccccc6)c5)cc([Si](c5ccccc5)(c5ccccc5)c5cccc(-c6ccccc6)c5)c4)ccc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1O2
InChIInChI=1S/C106H79BN2OSi2/c1-106(2,3)82-70-101-104-103(71-82)110-102-72-83(108-98-59-30-28-55-94(98)95-56-29-31-60-99(95)108)62-64-97(102)107(104)96-63-61-80(69-100(96)109(101)105-92(76-39-16-6-17-40-76)57-34-58-93(105)77-41-18-7-19-42-77)81-67-90(111(84-45-20-8-21-46-84,85-47-22-9-23-48-85)88-53-32-43-78(65-88)74-35-12-4-13-36-74)73-91(68-81)112(86-49-24-10-25-50-86,87-51-26-11-27-52-87)89-54-33-44-79(66-89)75-37-14-5-15-38-75/h4-73H,1-3H3
InChIKeyUPORBSOTHMQOEV-UHFFFAOYSA-N
MW1463.80 g/mol
LogP19.58
Rot. Bonds15

About [3-[11-tert-butyl-5-carbazol-9-yl-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-17-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane

[3-[11-tert-butyl-5-carbazol-9-yl-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-17-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane (PubChem CID 170526762) has the molecular formula C106H79BN2OSi2 and a molecular weight of 1463.80 g/mol. Its IUPAC name is [3-[11-tert-butyl-5-carbazol-9-yl-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-17-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane.

Molecular Properties

Compound Name[3-[11-tert-butyl-5-carbazol-9-yl-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-17-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane
PubChem CID170526762
Molecular FormulaC106H79BN2OSi2
Molecular Weight1463.80 g/mol
Exact Mass1462.58
IUPAC Name[3-[11-tert-butyl-5-carbazol-9-yl-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-17-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane
SMILESCC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-c4cc([Si](c5ccccc5)(c5ccccc5)c5cccc(-c6ccccc6)c5)cc([Si](c5ccccc5)(c5ccccc5)c5cccc(-c6ccccc6)c5)c4)ccc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1O2
InChIInChI=1S/C106H79BN2OSi2/c1-106(2,3)82-70-101-104-103(71-82)110-102-72-83(108-98-59-30-28-55-94(98)95-56-29-31-60-99(95)108)62-64-97(102)107(104)96-63-61-80(69-100(96)109(101)105-92(76-39-16-6-17-40-76)57-34-58-93(105)77-41-18-7-19-42-77)81-67-90(111(84-45-20-8-21-46-84,85-47-22-9-23-48-85)88-53-32-43-78(65-88)74-35-12-4-13-36-74)73-91(68-81)112(86-49-24-10-25-50-86,87-51-26-11-27-52-87)89-54-33-44-79(66-89)75-37-14-5-15-38-75/h4-73H,1-3H3
InChIKeyUPORBSOTHMQOEV-UHFFFAOYSA-N
XLogP19.58
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001463.80
LogP ≤ 519.58
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-tert-butyl-5-carbazol-9-yl-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-17-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane with MolForge

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Related Compounds

11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 169038371
[3-(3-tert-butylphenyl)phenyl]-[3-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-8-oxa-14-aza-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-5-yl]-5-[(3,5-diphenylphenyl)-diphenylsilyl]phenyl]-diphenylsilane
CID 174152616
17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 169038304
[4-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-8,14-diaza-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]-triphenylsilane
CID 177109665
11-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 169038349
10-[2,6-bis(3-phenylphenyl)phenyl]-13-tert-butyl-31-carbazol-9-yl-16-(2,6-diphenylphenyl)-7,23-diphenyl-22-(3-phenylphenyl)-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21(26),22,24,28(33),29,31-pentadecaene
CID 177276033
14-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 177078354
[3-[14-(4-tert-butyl-2-phenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-8-oxa-14-aza-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-5-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane
CID 170526756
15-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-22-(4-tert-butylphenyl)-9,31-diphenyl-25-(9-phenylcarbazol-3-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene
CID 169042304
36-tert-butyl-30-carbazol-9-yl-3,23-diphenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene
CID 176831980
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-bis(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 168725892
6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene
CID 177099416

Frequently Asked Questions

What is the IUPAC name of [3-[11-tert-butyl-5-carbazol-9-yl-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-17-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane?
The IUPAC name of [3-[11-tert-butyl-5-carbazol-9-yl-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-17-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane (CID 170526762) is [3-[11-tert-butyl-5-carbazol-9-yl-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-17-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane.
What is the SMILES notation for [3-[11-tert-butyl-5-carbazol-9-yl-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-17-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane?
The canonical SMILES for [3-[11-tert-butyl-5-carbazol-9-yl-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-17-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-c4cc([Si](c5ccccc5)(c5ccccc5)c5cccc(-c6ccccc6)c5)cc([Si](c5ccccc5)(c5ccccc5)c5cccc(-c6ccccc6)c5)c4)ccc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1O2.
What is the InChIKey of [3-[11-tert-butyl-5-carbazol-9-yl-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-17-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane?
The InChIKey is UPORBSOTHMQOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H79BN2OSi2/c1-106(2,3)82-70-101-104-103(71-82)110-102-72-83(108-98-59-30-28-55-94(98)95-56-29-31-60-99(95)108)62-64-97(102)107(104)96-63-61-80(69-100(96)109(101)105-92(76-39-16-6-17-40-76)57-34-58-93(105)77-41-18-7-19-42-77)81-67-90(111(84-45-20-8-21-46-84,85-47-22-9-23-48-85)88-53-32-43-78(65-88)74-35-12-4-13-36-74)73-91(68-81)112(86-49-24-10-25-50-86,87-51-26-11-27-52-87)89-54-33-44-79(66-89)75-37-14-5-15-38-75/h4-73H,1-3H3.
What are the key properties of [3-[11-tert-butyl-5-carbazol-9-yl-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-17-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane?
[3-[11-tert-butyl-5-carbazol-9-yl-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-17-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane has a molecular weight of 1463.80 g/mol, XLogP of 19.58, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[11-tert-butyl-5-carbazol-9-yl-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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-17-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane is sourced from PubChem (CID 170526762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).