8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
C88H52Br2N4 — CID 135279903
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESBrc1cccc2cccc(N3c4ccccc4-c4ccc(-c5ccc6c(c5)c5ccc(-c7ccc(N8c9ccc(-c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10ccccc%10)cc9-c9cccc%10cccc8c9%10)c8c(Br)cccc78)cc5n6-c5ccccc5)c5cccc3c45)c12
InChIInChI=1S/C88H52Br2N4/c89-73-30-12-18-54-20-14-35-81(86(54)73)93-76-33-10-7-25-63(76)69-43-42-61(66-29-16-36-82(93)87(66)69)57-40-47-78-71(51-57)65-41-37-58(52-84(65)92(78)60-23-5-2-6-24-60)62-44-48-83(88-67(62)28-15-31-74(88)90)94-79-46-39-56(50-72(79)68-27-11-17-53-19-13-34-80(94)85(53)68)55-38-45-77-70(49-55)64-26-8-9-32-75(64)91(77)59-21-3-1-4-22-59/h1-52H
InChIKeyOQUNNESNMVVJFB-UHFFFAOYSA-N
MW1325.22 g/mol
LogP25.92
Rot. Bonds7
About 8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 135279903) has the molecular formula C88H52Br2N4 and a molecular weight of 1325.22 g/mol. Its IUPAC name is 8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.
Molecular Properties
| Compound Name | 8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene |
|---|---|
| PubChem CID | 135279903 |
| Molecular Formula | C88H52Br2N4 |
| Molecular Weight | 1325.22 g/mol |
| Exact Mass | 1322.26 |
| IUPAC Name | 8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene |
| SMILES | Brc1cccc2cccc(N3c4ccccc4-c4ccc(-c5ccc6c(c5)c5ccc(-c7ccc(N8c9ccc(-c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10ccccc%10)cc9-c9cccc%10cccc8c9%10)c8c(Br)cccc78)cc5n6-c5ccccc5)c5cccc3c45)c12 |
| InChI | InChI=1S/C88H52Br2N4/c89-73-30-12-18-54-20-14-35-81(86(54)73)93-76-33-10-7-25-63(76)69-43-42-61(66-29-16-36-82(93)87(66)69)57-40-47-78-71(51-57)65-41-37-58(52-84(65)92(78)60-23-5-2-6-24-60)62-44-48-83(88-67(62)28-15-31-74(88)90)94-79-46-39-56(50-72(79)68-27-11-17-53-19-13-34-80(94)85(53)68)55-38-45-77-70(49-55)64-26-8-9-32-75(64)91(77)59-21-3-1-4-22-59/h1-52H |
| InChIKey | OQUNNESNMVVJFB-UHFFFAOYSA-N |
| XLogP | 25.92 |
| TPSA | 16.34 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 94 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1325.22 |
| LogP ≤ 5 | 25.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Frequently Asked Questions
What is the IUPAC name of 8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The IUPAC name of 8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 135279903) is 8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.
What is the SMILES notation for 8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The canonical SMILES for 8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is Brc1cccc2cccc(N3c4ccccc4-c4ccc(-c5ccc6c(c5)c5ccc(-c7ccc(N8c9ccc(-c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10ccccc%10)cc9-c9cccc%10cccc8c9%10)c8c(Br)cccc78)cc5n6-c5ccccc5)c5cccc3c45)c12.
What is the InChIKey of 8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The InChIKey is OQUNNESNMVVJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H52Br2N4/c89-73-30-12-18-54-20-14-35-81(86(54)73)93-76-33-10-7-25-63(76)69-43-42-61(66-29-16-36-82(93)87(66)69)57-40-47-78-71(51-57)65-41-37-58(52-84(65)92(78)60-23-5-2-6-24-60)62-44-48-83(88-67(62)28-15-31-74(88)90)94-79-46-39-56(50-72(79)68-27-11-17-53-19-13-34-80(94)85(53)68)55-38-45-77-70(49-55)64-26-8-9-32-75(64)91(77)59-21-3-1-4-22-59/h1-52H.
What are the key properties of 8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 1325.22 g/mol, XLogP of 25.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-bromo-4-[6-[8-(8-bromonaphthalen-1-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl]-9-phenylcarbazol-2-yl]naphthalen-1-yl]-4-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 135279903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 135279903 — identifiers, structure, computed properties (public domain)
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