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
C271H186B6N14O4S — CID 159425590
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(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
SMILESCC(C)(C)c1cccc2c1oc1c(-c3ccc(N4c5ccc(-c6cccc7c6oc6c(C(C)(C)C)cccc67)cc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)cc3)cccc12.c1ccc(N2c3ccccc3B3c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4cccc(-c5ccc6c(c5)oc5ccccc56)c4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4cccc(-c5ccc6oc7ccccc7c6c5)c4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4cccc(-c5ccc6sc7ccccc7c6c5)c4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4cccc(-c5ccccn5)c4N(c4ccccc4)c4cccc2c43)cc1
InChIInChI=1S/C62H49BN2O2.C48H32BN3.2C42H27BN2O.C42H27BN2S.C35H24BN3/c1-61(2,3)48-25-14-23-46-44-21-12-19-42(57(44)66-59(46)48)38-31-34-41(35-32-38)65-53-36-33-39(43-20-13-22-45-47-24-15-26-49(62(4,5)6)60(47)67-58(43)45)37-51(53)63-50-27-10-11-28-52(50)64(40-17-8-7-9-18-40)54-29-16-30-55(65)56(54)63;1-4-16-34(17-5-1)50-42-26-12-10-22-38(42)39-32-33(30-31-43(39)50)37-23-14-25-41-48(37)52(36-20-8-3-9-21-36)46-29-15-28-45-47(46)49(41)40-24-11-13-27-44(40)51(45)35-18-6-2-7-19-35;1-3-13-29(14-4-1)44-36-21-9-8-19-34(36)43-35-20-11-18-31(28-25-26-40-33(27-28)32-17-7-10-24-39(32)46-40)42(35)45(30-15-5-2-6-16-30)38-23-12-22-37(44)41(38)43;1-3-13-29(14-4-1)44-36-21-9-8-19-34(36)43-35-20-11-18-31(28-25-26-33-32-17-7-10-24-39(32)46-40(33)27-28)42(35)45(30-15-5-2-6-16-30)38-23-12-22-37(44)41(38)43;1-3-13-29(14-4-1)44-36-21-9-8-19-34(36)43-35-20-11-18-31(28-25-26-40-33(27-28)32-17-7-10-24-39(32)46-40)42(35)45(30-15-5-2-6-16-30)38-23-12-22-37(44)41(38)43;1-3-13-25(14-4-1)38-31-21-8-7-18-28(31)36-29-19-11-17-27(30-20-9-10-24-37-30)35(29)39(26-15-5-2-6-16-26)33-23-12-22-32(38)34(33)36/h7-37H,1-6H3;1-32H;3*1-27H;1-24H
InChIKeyLQHQUFYTTOSSEJ-UHFFFAOYSA-N
MW3799.50 g/mol
LogP61.34
Rot. Bonds20
About 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
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 (PubChem CID 159425590) has the molecular formula C271H186B6N14O4S and a molecular weight of 3799.50 g/mol. Its IUPAC name is 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.
Molecular Properties
| Compound Name | 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 |
|---|---|
| PubChem CID | 159425590 |
| Molecular Formula | C271H186B6N14O4S |
| Molecular Weight | 3799.50 g/mol |
| Exact Mass | 3797.51 |
| IUPAC Name | 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 |
| SMILES | CC(C)(C)c1cccc2c1oc1c(-c3ccc(N4c5ccc(-c6cccc7c6oc6c(C(C)(C)C)cccc67)cc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)cc3)cccc12.c1ccc(N2c3ccccc3B3c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4cccc(-c5ccc6c(c5)oc5ccccc56)c4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4cccc(-c5ccc6oc7ccccc7c6c5)c4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4cccc(-c5ccc6sc7ccccc7c6c5)c4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4cccc(-c5ccccn5)c4N(c4ccccc4)c4cccc2c43)cc1 |
| InChI | InChI=1S/C62H49BN2O2.C48H32BN3.2C42H27BN2O.C42H27BN2S.C35H24BN3/c1-61(2,3)48-25-14-23-46-44-21-12-19-42(57(44)66-59(46)48)38-31-34-41(35-32-38)65-53-36-33-39(43-20-13-22-45-47-24-15-26-49(62(4,5)6)60(47)67-58(43)45)37-51(53)63-50-27-10-11-28-52(50)64(40-17-8-7-9-18-40)54-29-16-30-55(65)56(54)63;1-4-16-34(17-5-1)50-42-26-12-10-22-38(42)39-32-33(30-31-43(39)50)37-23-14-25-41-48(37)52(36-20-8-3-9-21-36)46-29-15-28-45-47(46)49(41)40-24-11-13-27-44(40)51(45)35-18-6-2-7-19-35;1-3-13-29(14-4-1)44-36-21-9-8-19-34(36)43-35-20-11-18-31(28-25-26-40-33(27-28)32-17-7-10-24-39(32)46-40)42(35)45(30-15-5-2-6-16-30)38-23-12-22-37(44)41(38)43;1-3-13-29(14-4-1)44-36-21-9-8-19-34(36)43-35-20-11-18-31(28-25-26-33-32-17-7-10-24-39(32)46-40(33)27-28)42(35)45(30-15-5-2-6-16-30)38-23-12-22-37(44)41(38)43;1-3-13-29(14-4-1)44-36-21-9-8-19-34(36)43-35-20-11-18-31(28-25-26-40-33(27-28)32-17-7-10-24-39(32)46-40)42(35)45(30-15-5-2-6-16-30)38-23-12-22-37(44)41(38)43;1-3-13-25(14-4-1)38-31-21-8-7-18-28(31)36-29-19-11-17-27(30-20-9-10-24-37-30)35(29)39(26-15-5-2-6-16-26)33-23-12-22-32(38)34(33)36/h7-37H,1-6H3;1-32H;3*1-27H;1-24H |
| InChIKey | LQHQUFYTTOSSEJ-UHFFFAOYSA-N |
| XLogP | 61.34 |
| TPSA | 109.26 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 296 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3799.50 |
| LogP ≤ 5 | 61.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cccc2c1oc1c(-c3ccc(N4c5ccc(-c6cccc7c6oc6c(C(C)(C)C)cccc67)cc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)cc3)cccc12.c1ccc(N2c3ccccc3B3c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4cccc(-c5ccc6c(c5)oc5ccccc56)c4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4cccc(-c5ccc6oc7ccccc7c6c5)c4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4cccc(-c5ccc6sc7ccccc7c6c5)c4N(c4ccccc4)c4cccc2c43)cc1.c1ccc(N2c3ccccc3B3c4cccc(-c5ccccn5)c4N(c4ccccc4)c4cccc2c43)cc1.
What is the InChIKey of 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?
The InChIKey is LQHQUFYTTOSSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H49BN2O2.C48H32BN3.2C42H27BN2O.C42H27BN2S.C35H24BN3/c1-61(2,3)48-25-14-23-46-44-21-12-19-42(57(44)66-59(46)48)38-31-34-41(35-32-38)65-53-36-33-39(43-20-13-22-45-47-24-15-26-49(62(4,5)6)60(47)67-58(43)45)37-51(53)63-50-27-10-11-28-52(50)64(40-17-8-7-9-18-40)54-29-16-30-55(65)56(54)63;1-4-16-34(17-5-1)50-42-26-12-10-22-38(42)39-32-33(30-31-43(39)50)37-23-14-25-41-48(37)52(36-20-8-3-9-21-36)46-29-15-28-45-47(46)49(41)40-24-11-13-27-44(40)51(45)35-18-6-2-7-19-35;1-3-13-29(14-4-1)44-36-21-9-8-19-34(36)43-35-20-11-18-31(28-25-26-40-33(27-28)32-17-7-10-24-39(32)46-40)42(35)45(30-15-5-2-6-16-30)38-23-12-22-37(44)41(38)43;1-3-13-29(14-4-1)44-36-21-9-8-19-34(36)43-35-20-11-18-31(28-25-26-33-32-17-7-10-24-39(32)46-40(33)27-28)42(35)45(30-15-5-2-6-16-30)38-23-12-22-37(44)41(38)43;1-3-13-29(14-4-1)44-36-21-9-8-19-34(36)43-35-20-11-18-31(28-25-26-40-33(27-28)32-17-7-10-24-39(32)46-40)42(35)45(30-15-5-2-6-16-30)38-23-12-22-37(44)41(38)43;1-3-13-25(14-4-1)38-31-21-8-7-18-28(31)36-29-19-11-17-27(30-20-9-10-24-37-30)35(29)39(26-15-5-2-6-16-26)33-23-12-22-32(38)34(33)36/h7-37H,1-6H3;1-32H;3*1-27H;1-24H.
What are the key properties of 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?
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 has a molecular weight of 3799.50 g/mol, XLogP of 61.34, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159425590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
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