8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole
C115H76B3N3O — CID 159847957
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole
SMILESc1ccc(-n2c3c(c4ccccc42)-c2ccccc2B(c2ccc(C4c5ccccc5-c5ccccc54)cc2)c2ccccc2-3)cc1.c1ccc(-n2c3ccccc3c3cc(B4c5ccccc5-c5oc6ccccc6c5-c5ccccc54)ccc32)cc1.c1ccc(B2c3ccccc3-c3c(n(-c4ccccc4)c4ccccc34)-c3ccccc32)cc1
InChIInChI=1S/C45H30BN.C38H24BNO.C32H22BN/c1-2-14-32(15-3-1)47-42-25-13-10-22-39(42)44-37-20-8-11-23-40(37)46(41-24-12-9-21-38(41)45(44)47)31-28-26-30(27-29-31)43-35-18-6-4-16-33(35)34-17-5-7-19-36(34)43;1-2-12-26(13-3-1)40-34-20-10-6-14-27(34)31-24-25(22-23-35(31)40)39-32-18-8-4-15-28(32)37-30-17-7-11-21-36(30)41-38(37)29-16-5-9-19-33(29)39;1-3-13-23(14-4-1)33-28-20-10-7-17-25(28)31-27-19-9-12-22-30(27)34(24-15-5-2-6-16-24)32(31)26-18-8-11-21-29(26)33/h1-29,43H;1-24H;1-22H
InChIKeyNPOBKLGUVBTBAH-UHFFFAOYSA-N
MW1548.33 g/mol
LogP22.44
Rot. Bonds7
About 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole
8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole (PubChem CID 159847957) has the molecular formula C115H76B3N3O and a molecular weight of 1548.33 g/mol. Its IUPAC name is 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole.
Molecular Properties
| Compound Name | 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole |
|---|---|
| PubChem CID | 159847957 |
| Molecular Formula | C115H76B3N3O |
| Molecular Weight | 1548.33 g/mol |
| Exact Mass | 1547.63 |
| IUPAC Name | 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole |
| SMILES | c1ccc(-n2c3c(c4ccccc42)-c2ccccc2B(c2ccc(C4c5ccccc5-c5ccccc54)cc2)c2ccccc2-3)cc1.c1ccc(-n2c3ccccc3c3cc(B4c5ccccc5-c5oc6ccccc6c5-c5ccccc54)ccc32)cc1.c1ccc(B2c3ccccc3-c3c(n(-c4ccccc4)c4ccccc34)-c3ccccc32)cc1 |
| InChI | InChI=1S/C45H30BN.C38H24BNO.C32H22BN/c1-2-14-32(15-3-1)47-42-25-13-10-22-39(42)44-37-20-8-11-23-40(37)46(41-24-12-9-21-38(41)45(44)47)31-28-26-30(27-29-31)43-35-18-6-4-16-33(35)34-17-5-7-19-36(34)43;1-2-12-26(13-3-1)40-34-20-10-6-14-27(34)31-24-25(22-23-35(31)40)39-32-18-8-4-15-28(32)37-30-17-7-11-21-36(30)41-38(37)29-16-5-9-19-33(29)39;1-3-13-23(14-4-1)33-28-20-10-7-17-25(28)31-27-19-9-12-22-30(27)34(24-15-5-2-6-16-24)32(31)26-18-8-11-21-29(26)33/h1-29,43H;1-24H;1-22H |
| InChIKey | NPOBKLGUVBTBAH-UHFFFAOYSA-N |
| XLogP | 22.44 |
| TPSA | 27.93 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 122 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1548.33 |
| LogP ≤ 5 | 22.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole?
The IUPAC name of 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole (CID 159847957) is 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole.
What is the SMILES notation for 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole?
The canonical SMILES for 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole is c1ccc(-n2c3c(c4ccccc42)-c2ccccc2B(c2ccc(C4c5ccccc5-c5ccccc54)cc2)c2ccccc2-3)cc1.c1ccc(-n2c3ccccc3c3cc(B4c5ccccc5-c5oc6ccccc6c5-c5ccccc54)ccc32)cc1.c1ccc(B2c3ccccc3-c3c(n(-c4ccccc4)c4ccccc34)-c3ccccc32)cc1.
What is the InChIKey of 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole?
The InChIKey is NPOBKLGUVBTBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30BN.C38H24BNO.C32H22BN/c1-2-14-32(15-3-1)47-42-25-13-10-22-39(42)44-37-20-8-11-23-40(37)46(41-24-12-9-21-38(41)45(44)47)31-28-26-30(27-29-31)43-35-18-6-4-16-33(35)34-17-5-7-19-36(34)43;1-2-12-26(13-3-1)40-34-20-10-6-14-27(34)31-24-25(22-23-35(31)40)39-32-18-8-4-15-28(32)37-30-17-7-11-21-36(30)41-38(37)29-16-5-9-19-33(29)39;1-3-13-23(14-4-1)33-28-20-10-7-17-25(28)31-27-19-9-12-22-30(27)34(24-15-5-2-6-16-24)32(31)26-18-8-11-21-29(26)33/h1-29,43H;1-24H;1-22H.
What are the key properties of 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole?
8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole has a molecular weight of 1548.33 g/mol, XLogP of 22.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole is sourced from PubChem (CID 159847957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159847957 — identifiers, structure, computed properties (public domain)
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