3,19-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5-(6-tert-butyl-10H-cyclohepta[b][1]benzofuran-4-yl)-17-(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5,17-di(dibenzofuran-3-yl)-8,14-diphenyl-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;6,16-di(dibenzofuran-3-yl)-8,14-diphenyl-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

C295H215B5N10O10 — CID 162198796

IUPAC3,19-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5-(6-tert-butyl-10H-cyclohepta[b][1]benzofuran-4-yl)-17-(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5,17-di(dibenzofuran-3-yl)-8,14-diphenyl-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;6,16-di(dibenzofuran-3-yl)-8,14-diphenyl-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
SMILESCC(C)(C)C1=CC=CCc2c1oc1c(-c3ccc4c(c3)N(c3ccccc3)c3cccc5c3B4c3ccc(-c4cccc6c4oc4c(C(C)(C)C)cccc46)cc3N5c3ccccc3)cccc21.CC(C)(C)c1cccc2c1oc1c(-c3ccc4c(c3)B3c5cc(-c6cccc7c6oc6c(C(C)(C)C)cccc67)ccc5N(c5ccccc5)c5cccc(c53)N4c3ccccc3)cccc12.CC(C)(C)c1cccc2c1oc1c(-c3cccc4c3B3c5c(-c6cccc7c6oc6c(C(C)(C)C)cccc67)cccc5N(c5ccccc5)c5cccc(c53)N4c3ccccc3)cccc12.c1ccc(N2c3cc(-c4ccc5c(c4)oc4ccccc45)ccc3B3c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3cccc4c3B(c3cccc(-c5ccc6c(c5)oc5ccccc56)c32)c2cccc(-c3ccc5c(c3)oc3ccccc35)c2N4c2ccccc2)cc1
InChIInChI=1S/C63H51BN2O2.2C62H49BN2O2.2C54H33BN2O2/c1-62(2,3)49-29-14-13-23-47-45-26-15-24-43(58(45)67-60(47)49)39-33-35-51-55(37-39)65(41-19-9-7-10-20-41)53-31-18-32-54-57(53)64(51)52-36-34-40(38-56(52)66(54)42-21-11-8-12-22-42)44-25-16-27-46-48-28-17-30-50(63(4,5)6)61(48)68-59(44)46;1-61(2,3)48-32-15-30-46-44-28-13-26-42(57(44)66-59(46)48)40-24-17-34-50-54(40)63-55-41(43-27-14-29-45-47-31-16-33-49(62(4,5)6)60(47)67-58(43)45)25-18-35-51(55)65(39-22-11-8-12-23-39)53-37-19-36-52(56(53)63)64(50)38-20-9-7-10-21-38;1-61(2,3)48-28-15-26-46-44-24-13-22-42(57(44)66-59(46)48)38-32-34-52-50(36-38)63-51-37-39(43-23-14-25-45-47-27-16-29-49(62(4,5)6)60(47)67-58(43)45)33-35-53(51)65(41-20-11-8-12-21-41)55-31-17-30-54(56(55)63)64(52)40-18-9-7-10-19-40;1-3-14-36(15-4-1)56-46-24-13-25-47-52(46)55(44-22-11-20-38(53(44)56)34-28-30-42-40-18-7-9-26-48(40)58-50(42)32-34)45-23-12-21-39(54(45)57(47)37-16-5-2-6-17-37)35-29-31-43-41-19-8-10-27-49(41)59-51(43)33-35;1-3-12-38(13-4-1)56-46-18-11-19-47-54(46)55(44-28-24-34(30-48(44)56)36-22-26-42-40-16-7-9-20-50(40)58-52(42)32-36)45-29-25-35(31-49(45)57(47)39-14-5-2-6-15-39)37-23-27-43-41-17-8-10-21-51(41)59-53(43)33-37/h7-22,24-38H,23H2,1-6H3;2*7-37H,1-6H3;2*1-33H
InChIKeyZRHNLPVTVOUNDT-UHFFFAOYSA-N
MW4114.08 g/mol
LogP72.39
Rot. Bonds20

About 3,19-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5-(6-tert-butyl-10H-cyclohepta[b][1]benzofuran-4-yl)-17-(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5,17-di(dibenzofuran-3-yl)-8,14-diphenyl-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;6,16-di(dibenzofuran-3-yl)-8,14-diphenyl-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

3,19-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5-(6-tert-butyl-10H-cyclohepta[b][1]benzofuran-4-yl)-17-(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5,17-di(dibenzofuran-3-yl)-8,14-diphenyl-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;6,16-di(dibenzofuran-3-yl)-8,14-diphenyl-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 (PubChem CID 162198796) has the molecular formula C295H215B5N10O10 and a molecular weight of 4114.08 g/mol. Its IUPAC name is 3,19-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5-(6-tert-butyl-10H-cyclohepta[b][1]benzofuran-4-yl)-17-(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5,17-di(dibenzofuran-3-yl)-8,14-diphenyl-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;6,16-di(dibenzofuran-3-yl)-8,14-diphenyl-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.

Molecular Properties

Compound Name3,19-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5-(6-tert-butyl-10H-cyclohepta[b][1]benzofuran-4-yl)-17-(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5,17-di(dibenzofuran-3-yl)-8,14-diphenyl-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;6,16-di(dibenzofuran-3-yl)-8,14-diphenyl-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
PubChem CID162198796
Molecular FormulaC295H215B5N10O10
Molecular Weight4114.08 g/mol
Exact Mass4111.71
IUPAC Name3,19-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5-(6-tert-butyl-10H-cyclohepta[b][1]benzofuran-4-yl)-17-(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5,17-di(dibenzofuran-3-yl)-8,14-diphenyl-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;6,16-di(dibenzofuran-3-yl)-8,14-diphenyl-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
SMILESCC(C)(C)C1=CC=CCc2c1oc1c(-c3ccc4c(c3)N(c3ccccc3)c3cccc5c3B4c3ccc(-c4cccc6c4oc4c(C(C)(C)C)cccc46)cc3N5c3ccccc3)cccc21.CC(C)(C)c1cccc2c1oc1c(-c3ccc4c(c3)B3c5cc(-c6cccc7c6oc6c(C(C)(C)C)cccc67)ccc5N(c5ccccc5)c5cccc(c53)N4c3ccccc3)cccc12.CC(C)(C)c1cccc2c1oc1c(-c3cccc4c3B3c5c(-c6cccc7c6oc6c(C(C)(C)C)cccc67)cccc5N(c5ccccc5)c5cccc(c53)N4c3ccccc3)cccc12.c1ccc(N2c3cc(-c4ccc5c(c4)oc4ccccc45)ccc3B3c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3cccc4c3B(c3cccc(-c5ccc6c(c5)oc5ccccc56)c32)c2cccc(-c3ccc5c(c3)oc3ccccc35)c2N4c2ccccc2)cc1
InChIInChI=1S/C63H51BN2O2.2C62H49BN2O2.2C54H33BN2O2/c1-62(2,3)49-29-14-13-23-47-45-26-15-24-43(58(45)67-60(47)49)39-33-35-51-55(37-39)65(41-19-9-7-10-20-41)53-31-18-32-54-57(53)64(51)52-36-34-40(38-56(52)66(54)42-21-11-8-12-22-42)44-25-16-27-46-48-28-17-30-50(63(4,5)6)61(48)68-59(44)46;1-61(2,3)48-32-15-30-46-44-28-13-26-42(57(44)66-59(46)48)40-24-17-34-50-54(40)63-55-41(43-27-14-29-45-47-31-16-33-49(62(4,5)6)60(47)67-58(43)45)25-18-35-51(55)65(39-22-11-8-12-23-39)53-37-19-36-52(56(53)63)64(50)38-20-9-7-10-21-38;1-61(2,3)48-28-15-26-46-44-24-13-22-42(57(44)66-59(46)48)38-32-34-52-50(36-38)63-51-37-39(43-23-14-25-45-47-27-16-29-49(62(4,5)6)60(47)67-58(43)45)33-35-53(51)65(41-20-11-8-12-21-41)55-31-17-30-54(56(55)63)64(52)40-18-9-7-10-19-40;1-3-14-36(15-4-1)56-46-24-13-25-47-52(46)55(44-22-11-20-38(53(44)56)34-28-30-42-40-18-7-9-26-48(40)58-50(42)32-34)45-23-12-21-39(54(45)57(47)37-16-5-2-6-17-37)35-29-31-43-41-19-8-10-27-49(41)59-51(43)33-35;1-3-12-38(13-4-1)56-46-18-11-19-47-54(46)55(44-28-24-34(30-48(44)56)36-22-26-42-40-16-7-9-20-50(40)58-52(42)32-36)45-29-25-35(31-49(45)57(47)39-14-5-2-6-15-39)37-23-27-43-41-17-8-10-21-51(41)59-53(43)33-37/h7-22,24-38H,23H2,1-6H3;2*7-37H,1-6H3;2*1-33H
InChIKeyZRHNLPVTVOUNDT-UHFFFAOYSA-N
XLogP72.39
TPSA163.80 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms320
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004114.08
LogP ≤ 572.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 3,19-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5-(6-tert-butyl-10H-cyclohepta[b][1]benzofuran-4-yl)-17-(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5,17-di(dibenzofuran-3-yl)-8,14-diphenyl-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;6,16-di(dibenzofuran-3-yl)-8,14-diphenyl-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 with MolForge

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Launch Full Analysis

Related Compounds

4-(6-tert-butyldibenzofuran-4-yl)-8-[4-(6-tert-butyldibenzofuran-4-yl)phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;6-dibenzofuran-2-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;6-dibenzofuran-3-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;6-dibenzothiophen-2-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;8,14-diphenyl-6-(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),15,17,19-nonaene;8,14-diphenyl-6-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 159425590
4,18-di(dibenzofuran-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-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 171736962
3,19-di(dibenzofuran-3-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317286
4-dibenzofuran-2-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153317349
11-dibenzofuran-4-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 168727770
4,18-bis(2-tert-butylphenyl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 177115236
4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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 171740590
11-dibenzofuran-4-yl-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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 164941566
3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317224
11-tert-butyl-4,18-di(dibenzofuran-4-yl)-8,14-bis(2,6-diphenylphenyl)-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 171736870
11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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 164941392
5-naphtho[2,1-b][1]benzofuran-5-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153317314

Frequently Asked Questions

What is the IUPAC name of 3,19-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5-(6-tert-butyl-10H-cyclohepta[b][1]benzofuran-4-yl)-17-(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5,17-di(dibenzofuran-3-yl)-8,14-diphenyl-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;6,16-di(dibenzofuran-3-yl)-8,14-diphenyl-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?
The IUPAC name of 3,19-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5-(6-tert-butyl-10H-cyclohepta[b][1]benzofuran-4-yl)-17-(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5,17-di(dibenzofuran-3-yl)-8,14-diphenyl-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;6,16-di(dibenzofuran-3-yl)-8,14-diphenyl-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 162198796) is 3,19-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5-(6-tert-butyl-10H-cyclohepta[b][1]benzofuran-4-yl)-17-(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5,17-di(dibenzofuran-3-yl)-8,14-diphenyl-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;6,16-di(dibenzofuran-3-yl)-8,14-diphenyl-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.
What is the SMILES notation for 3,19-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5-(6-tert-butyl-10H-cyclohepta[b][1]benzofuran-4-yl)-17-(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5,17-di(dibenzofuran-3-yl)-8,14-diphenyl-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;6,16-di(dibenzofuran-3-yl)-8,14-diphenyl-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?
The canonical SMILES for 3,19-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5-(6-tert-butyl-10H-cyclohepta[b][1]benzofuran-4-yl)-17-(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5,17-di(dibenzofuran-3-yl)-8,14-diphenyl-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;6,16-di(dibenzofuran-3-yl)-8,14-diphenyl-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 is CC(C)(C)C1=CC=CCc2c1oc1c(-c3ccc4c(c3)N(c3ccccc3)c3cccc5c3B4c3ccc(-c4cccc6c4oc4c(C(C)(C)C)cccc46)cc3N5c3ccccc3)cccc21.CC(C)(C)c1cccc2c1oc1c(-c3ccc4c(c3)B3c5cc(-c6cccc7c6oc6c(C(C)(C)C)cccc67)ccc5N(c5ccccc5)c5cccc(c53)N4c3ccccc3)cccc12.CC(C)(C)c1cccc2c1oc1c(-c3cccc4c3B3c5c(-c6cccc7c6oc6c(C(C)(C)C)cccc67)cccc5N(c5ccccc5)c5cccc(c53)N4c3ccccc3)cccc12.c1ccc(N2c3cc(-c4ccc5c(c4)oc4ccccc45)ccc3B3c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3cccc4c3B(c3cccc(-c5ccc6c(c5)oc5ccccc56)c32)c2cccc(-c3ccc5c(c3)oc3ccccc35)c2N4c2ccccc2)cc1.
What is the InChIKey of 3,19-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5-(6-tert-butyl-10H-cyclohepta[b][1]benzofuran-4-yl)-17-(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5,17-di(dibenzofuran-3-yl)-8,14-diphenyl-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;6,16-di(dibenzofuran-3-yl)-8,14-diphenyl-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?
The InChIKey is ZRHNLPVTVOUNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51BN2O2.2C62H49BN2O2.2C54H33BN2O2/c1-62(2,3)49-29-14-13-23-47-45-26-15-24-43(58(45)67-60(47)49)39-33-35-51-55(37-39)65(41-19-9-7-10-20-41)53-31-18-32-54-57(53)64(51)52-36-34-40(38-56(52)66(54)42-21-11-8-12-22-42)44-25-16-27-46-48-28-17-30-50(63(4,5)6)61(48)68-59(44)46;1-61(2,3)48-32-15-30-46-44-28-13-26-42(57(44)66-59(46)48)40-24-17-34-50-54(40)63-55-41(43-27-14-29-45-47-31-16-33-49(62(4,5)6)60(47)67-58(43)45)25-18-35-51(55)65(39-22-11-8-12-23-39)53-37-19-36-52(56(53)63)64(50)38-20-9-7-10-21-38;1-61(2,3)48-28-15-26-46-44-24-13-22-42(57(44)66-59(46)48)38-32-34-52-50(36-38)63-51-37-39(43-23-14-25-45-47-27-16-29-49(62(4,5)6)60(47)67-58(43)45)33-35-53(51)65(41-20-11-8-12-21-41)55-31-17-30-54(56(55)63)64(52)40-18-9-7-10-19-40;1-3-14-36(15-4-1)56-46-24-13-25-47-52(46)55(44-22-11-20-38(53(44)56)34-28-30-42-40-18-7-9-26-48(40)58-50(42)32-34)45-23-12-21-39(54(45)57(47)37-16-5-2-6-17-37)35-29-31-43-41-19-8-10-27-49(41)59-51(43)33-35;1-3-12-38(13-4-1)56-46-18-11-19-47-54(46)55(44-28-24-34(30-48(44)56)36-22-26-42-40-16-7-9-20-50(40)58-52(42)32-36)45-29-25-35(31-49(45)57(47)39-14-5-2-6-15-39)37-23-27-43-41-17-8-10-21-51(41)59-53(43)33-37/h7-22,24-38H,23H2,1-6H3;2*7-37H,1-6H3;2*1-33H.
What are the key properties of 3,19-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5-(6-tert-butyl-10H-cyclohepta[b][1]benzofuran-4-yl)-17-(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5,17-di(dibenzofuran-3-yl)-8,14-diphenyl-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;6,16-di(dibenzofuran-3-yl)-8,14-diphenyl-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?
3,19-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5-(6-tert-butyl-10H-cyclohepta[b][1]benzofuran-4-yl)-17-(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5,17-di(dibenzofuran-3-yl)-8,14-diphenyl-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;6,16-di(dibenzofuran-3-yl)-8,14-diphenyl-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 has a molecular weight of 4114.08 g/mol, XLogP of 72.39, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-bis(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5-(6-tert-butyl-10H-cyclohepta[b][1]benzofuran-4-yl)-17-(6-tert-butyldibenzofuran-4-yl)-8,14-diphenyl-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;5,17-di(dibenzofuran-3-yl)-8,14-diphenyl-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;6,16-di(dibenzofuran-3-yl)-8,14-diphenyl-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 is sourced from PubChem (CID 162198796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).