5-dibenzofuran-4-yl-22,22-dimethyl-14-phenyl-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;16,16-dimethyl-22,30-diphenyl-22,30-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene;8-phenyl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene;14-phenyl-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene
C136H91B4N5O4S2 — CID 160584991
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-dibenzofuran-4-yl-22,22-dimethyl-14-phenyl-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;16,16-dimethyl-22,30-diphenyl-22,30-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene;8-phenyl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene;14-phenyl-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene
SMILESCC1(C)C2=C(c3ccccc31)N(c1ccccc1)c1cccc3c1B2c1ccc(-c2cccc4c2oc2ccccc24)cc1S3.CC1(C)c2cc3c(ccc4ccccc43)cc2B2c3c(cccc31)N(c1ccccc1)c1c2n(-c2ccccc2)c2ccccc12.c1ccc(N2c3cccc4c3B(c3ccccc3O4)c3sc4ccccc4c32)cc1.c1ccc(N2c3ccccc3B3c4oc5ccccc5c4Oc4cccc2c43)cc1
InChIInChI=1S/C43H31BN2.C41H28BNOS.C26H16BNO2.C26H16BNOS/c1-43(2)35-21-13-23-39-40(35)44(37-26-29-25-24-28-14-9-10-19-32(28)34(29)27-36(37)43)42-41(45(39)30-15-5-3-6-16-30)33-20-11-12-22-38(33)46(42)31-17-7-4-8-18-31;1-41(2)31-18-8-6-15-30(31)38-40(41)42-32-23-22-25(27-16-10-17-29-28-14-7-9-20-34(28)44-39(27)29)24-36(32)45-35-21-11-19-33(37(35)42)43(38)26-12-4-3-5-13-26;1-2-9-17(10-3-1)28-20-13-6-5-12-19(20)27-24-21(28)14-8-16-23(24)29-25-18-11-4-7-15-22(18)30-26(25)27;1-2-9-17(10-3-1)28-20-13-8-15-22-24(20)27(19-12-5-6-14-21(19)29-22)26-25(28)18-11-4-7-16-23(18)30-26/h3-27H,1-2H3;3-24H,1-2H3;2*1-16H
InChIKeyRCGXJQHJVINSRN-UHFFFAOYSA-N
MW1966.64 g/mol
LogP28.74
Rot. Bonds6
About 5-dibenzofuran-4-yl-22,22-dimethyl-14-phenyl-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;16,16-dimethyl-22,30-diphenyl-22,30-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene;8-phenyl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene;14-phenyl-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene
5-dibenzofuran-4-yl-22,22-dimethyl-14-phenyl-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;16,16-dimethyl-22,30-diphenyl-22,30-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene;8-phenyl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene;14-phenyl-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene (PubChem CID 160584991) has the molecular formula C136H91B4N5O4S2 and a molecular weight of 1966.64 g/mol. Its IUPAC name is 5-dibenzofuran-4-yl-22,22-dimethyl-14-phenyl-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;16,16-dimethyl-22,30-diphenyl-22,30-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene;8-phenyl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene;14-phenyl-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene.
Molecular Properties
| Compound Name | 5-dibenzofuran-4-yl-22,22-dimethyl-14-phenyl-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;16,16-dimethyl-22,30-diphenyl-22,30-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene;8-phenyl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene;14-phenyl-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene |
|---|---|
| PubChem CID | 160584991 |
| Molecular Formula | C136H91B4N5O4S2 |
| Molecular Weight | 1966.64 g/mol |
| Exact Mass | 1965.69 |
| IUPAC Name | 5-dibenzofuran-4-yl-22,22-dimethyl-14-phenyl-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;16,16-dimethyl-22,30-diphenyl-22,30-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene;8-phenyl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene;14-phenyl-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene |
| SMILES | CC1(C)C2=C(c3ccccc31)N(c1ccccc1)c1cccc3c1B2c1ccc(-c2cccc4c2oc2ccccc24)cc1S3.CC1(C)c2cc3c(ccc4ccccc43)cc2B2c3c(cccc31)N(c1ccccc1)c1c2n(-c2ccccc2)c2ccccc12.c1ccc(N2c3cccc4c3B(c3ccccc3O4)c3sc4ccccc4c32)cc1.c1ccc(N2c3ccccc3B3c4oc5ccccc5c4Oc4cccc2c43)cc1 |
| InChI | InChI=1S/C43H31BN2.C41H28BNOS.C26H16BNO2.C26H16BNOS/c1-43(2)35-21-13-23-39-40(35)44(37-26-29-25-24-28-14-9-10-19-32(28)34(29)27-36(37)43)42-41(45(39)30-15-5-3-6-16-30)33-20-11-12-22-38(33)46(42)31-17-7-4-8-18-31;1-41(2)31-18-8-6-15-30(31)38-40(41)42-32-23-22-25(27-16-10-17-29-28-14-7-9-20-34(28)44-39(27)29)24-36(32)45-35-21-11-19-33(37(35)42)43(38)26-12-4-3-5-13-26;1-2-9-17(10-3-1)28-20-13-6-5-12-19(20)27-24-21(28)14-8-16-23(24)29-25-18-11-4-7-15-22(18)30-26(25)27;1-2-9-17(10-3-1)28-20-13-8-15-22-24(20)27(19-12-5-6-14-21(19)29-22)26-25(28)18-11-4-7-16-23(18)30-26/h3-27H,1-2H3;3-24H,1-2H3;2*1-16H |
| InChIKey | RCGXJQHJVINSRN-UHFFFAOYSA-N |
| XLogP | 28.74 |
| TPSA | 62.63 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 151 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1966.64 |
| LogP ≤ 5 | 28.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 5-dibenzofuran-4-yl-22,22-dimethyl-14-phenyl-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;16,16-dimethyl-22,30-diphenyl-22,30-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene;8-phenyl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene;14-phenyl-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene?
The IUPAC name of 5-dibenzofuran-4-yl-22,22-dimethyl-14-phenyl-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;16,16-dimethyl-22,30-diphenyl-22,30-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene;8-phenyl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene;14-phenyl-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene (CID 160584991) is 5-dibenzofuran-4-yl-22,22-dimethyl-14-phenyl-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;16,16-dimethyl-22,30-diphenyl-22,30-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene;8-phenyl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene;14-phenyl-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene.
What is the SMILES notation for 5-dibenzofuran-4-yl-22,22-dimethyl-14-phenyl-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;16,16-dimethyl-22,30-diphenyl-22,30-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene;8-phenyl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene;14-phenyl-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene?
The canonical SMILES for 5-dibenzofuran-4-yl-22,22-dimethyl-14-phenyl-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;16,16-dimethyl-22,30-diphenyl-22,30-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene;8-phenyl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene;14-phenyl-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene is CC1(C)C2=C(c3ccccc31)N(c1ccccc1)c1cccc3c1B2c1ccc(-c2cccc4c2oc2ccccc24)cc1S3.CC1(C)c2cc3c(ccc4ccccc43)cc2B2c3c(cccc31)N(c1ccccc1)c1c2n(-c2ccccc2)c2ccccc12.c1ccc(N2c3cccc4c3B(c3ccccc3O4)c3sc4ccccc4c32)cc1.c1ccc(N2c3ccccc3B3c4oc5ccccc5c4Oc4cccc2c43)cc1.
What is the InChIKey of 5-dibenzofuran-4-yl-22,22-dimethyl-14-phenyl-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;16,16-dimethyl-22,30-diphenyl-22,30-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene;8-phenyl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene;14-phenyl-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene?
The InChIKey is RCGXJQHJVINSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31BN2.C41H28BNOS.C26H16BNO2.C26H16BNOS/c1-43(2)35-21-13-23-39-40(35)44(37-26-29-25-24-28-14-9-10-19-32(28)34(29)27-36(37)43)42-41(45(39)30-15-5-3-6-16-30)33-20-11-12-22-38(33)46(42)31-17-7-4-8-18-31;1-41(2)31-18-8-6-15-30(31)38-40(41)42-32-23-22-25(27-16-10-17-29-28-14-7-9-20-34(28)44-39(27)29)24-36(32)45-35-21-11-19-33(37(35)42)43(38)26-12-4-3-5-13-26;1-2-9-17(10-3-1)28-20-13-6-5-12-19(20)27-24-21(28)14-8-16-23(24)29-25-18-11-4-7-15-22(18)30-26(25)27;1-2-9-17(10-3-1)28-20-13-8-15-22-24(20)27(19-12-5-6-14-21(19)29-22)26-25(28)18-11-4-7-16-23(18)30-26/h3-27H,1-2H3;3-24H,1-2H3;2*1-16H.
What are the key properties of 5-dibenzofuran-4-yl-22,22-dimethyl-14-phenyl-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;16,16-dimethyl-22,30-diphenyl-22,30-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene;8-phenyl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene;14-phenyl-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene?
5-dibenzofuran-4-yl-22,22-dimethyl-14-phenyl-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;16,16-dimethyl-22,30-diphenyl-22,30-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene;8-phenyl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene;14-phenyl-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene has a molecular weight of 1966.64 g/mol, XLogP of 28.74, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzofuran-4-yl-22,22-dimethyl-14-phenyl-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaene;16,16-dimethyl-22,30-diphenyl-22,30-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene;8-phenyl-14,22-dioxa-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene;14-phenyl-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene is sourced from PubChem (CID 160584991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160584991 — identifiers, structure, computed properties (public domain)
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