9-[6-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-N,N-diphenylcarbazol-3-amine;9-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-N,N-diphenylcarbazol-3-amine;10-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1-phenylbenzimidazol-2-yl]phenyl]phenoxazine
C157H99N17O3 — CID 158721508
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC9-[6-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-N,N-diphenylcarbazol-3-amine;9-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-N,N-diphenylcarbazol-3-amine;10-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1-phenylbenzimidazol-2-yl]phenyl]phenoxazine
SMILESc1ccc(-n2c(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)nc3ccc(N4c5ccccc5-n5c6ccccc6c6cccc4c65)cc32)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc4ccc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)cc4o3)nc2)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc4ncc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)cc4o3)cc2)cc1
InChIInChI=1S/2C54H34N6O.C49H31N5O/c1-3-14-35(15-4-1)57(36-16-5-2-6-17-36)37-28-31-48-43(32-37)41-19-8-9-21-46(41)59(48)39-27-30-45(55-34-39)54-56-44-29-26-38(33-52(44)61-54)58-49-23-11-12-24-50(49)60-47-22-10-7-18-40(47)42-20-13-25-51(58)53(42)60;1-3-14-36(15-4-1)57(37-16-5-2-6-17-37)39-30-31-47-44(32-39)42-19-8-9-21-45(42)58(47)38-28-26-35(27-29-38)54-56-53-51(61-54)33-40(34-55-53)59-48-23-11-12-24-49(48)60-46-22-10-7-18-41(46)43-20-13-25-50(59)52(43)60;1-2-13-33(14-3-1)53-45-31-35(52-40-18-6-7-19-41(40)54-39-17-5-4-15-36(39)37-16-12-22-44(52)48(37)54)29-30-38(45)50-49(53)32-25-27-34(28-26-32)51-42-20-8-10-23-46(42)55-47-24-11-9-21-43(47)51/h2*1-34H;1-31H
InChIKeyIJYZBARBGIZUSP-UHFFFAOYSA-N
MW2271.63 g/mol
LogP41.82
Rot. Bonds16
About 9-[6-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-N,N-diphenylcarbazol-3-amine;9-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-N,N-diphenylcarbazol-3-amine;10-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1-phenylbenzimidazol-2-yl]phenyl]phenoxazine
9-[6-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-N,N-diphenylcarbazol-3-amine;9-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-N,N-diphenylcarbazol-3-amine;10-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1-phenylbenzimidazol-2-yl]phenyl]phenoxazine (PubChem CID 158721508) has the molecular formula C157H99N17O3 and a molecular weight of 2271.63 g/mol. Its IUPAC name is 9-[6-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-N,N-diphenylcarbazol-3-amine;9-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-N,N-diphenylcarbazol-3-amine;10-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1-phenylbenzimidazol-2-yl]phenyl]phenoxazine.
Molecular Properties
| Compound Name | 9-[6-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-N,N-diphenylcarbazol-3-amine;9-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-N,N-diphenylcarbazol-3-amine;10-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1-phenylbenzimidazol-2-yl]phenyl]phenoxazine |
|---|---|
| PubChem CID | 158721508 |
| Molecular Formula | C157H99N17O3 |
| Molecular Weight | 2271.63 g/mol |
| Exact Mass | 2269.81 |
| IUPAC Name | 9-[6-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-N,N-diphenylcarbazol-3-amine;9-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-N,N-diphenylcarbazol-3-amine;10-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1-phenylbenzimidazol-2-yl]phenyl]phenoxazine |
| SMILES | c1ccc(-n2c(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)nc3ccc(N4c5ccccc5-n5c6ccccc6c6cccc4c65)cc32)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc4ccc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)cc4o3)nc2)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc4ncc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)cc4o3)cc2)cc1 |
| InChI | InChI=1S/2C54H34N6O.C49H31N5O/c1-3-14-35(15-4-1)57(36-16-5-2-6-17-36)37-28-31-48-43(32-37)41-19-8-9-21-46(41)59(48)39-27-30-45(55-34-39)54-56-44-29-26-38(33-52(44)61-54)58-49-23-11-12-24-50(49)60-47-22-10-7-18-40(47)42-20-13-25-51(58)53(42)60;1-3-14-36(15-4-1)57(37-16-5-2-6-17-37)39-30-31-47-44(32-39)42-19-8-9-21-45(42)58(47)38-28-26-35(27-29-38)54-56-53-51(61-54)33-40(34-55-53)59-48-23-11-12-24-49(48)60-46-22-10-7-18-41(46)43-20-13-25-50(59)52(43)60;1-2-13-33(14-3-1)53-45-31-35(52-40-18-6-7-19-41(40)54-39-17-5-4-15-36(39)37-16-12-22-44(52)48(37)54)29-30-38(45)50-49(53)32-25-27-34(28-26-32)51-42-20-8-10-23-46(42)55-47-24-11-9-21-43(47)51/h2*1-34H;1-31H |
| InChIKey | IJYZBARBGIZUSP-UHFFFAOYSA-N |
| XLogP | 41.82 |
| TPSA | 148.98 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 177 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2271.63 |
| LogP ≤ 5 | 41.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of 9-[6-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-N,N-diphenylcarbazol-3-amine;9-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-N,N-diphenylcarbazol-3-amine;10-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1-phenylbenzimidazol-2-yl]phenyl]phenoxazine?
The IUPAC name of 9-[6-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-N,N-diphenylcarbazol-3-amine;9-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-N,N-diphenylcarbazol-3-amine;10-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1-phenylbenzimidazol-2-yl]phenyl]phenoxazine (CID 158721508) is 9-[6-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-N,N-diphenylcarbazol-3-amine;9-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-N,N-diphenylcarbazol-3-amine;10-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1-phenylbenzimidazol-2-yl]phenyl]phenoxazine.
What is the SMILES notation for 9-[6-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-N,N-diphenylcarbazol-3-amine;9-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-N,N-diphenylcarbazol-3-amine;10-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1-phenylbenzimidazol-2-yl]phenyl]phenoxazine?
The canonical SMILES for 9-[6-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-N,N-diphenylcarbazol-3-amine;9-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-N,N-diphenylcarbazol-3-amine;10-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1-phenylbenzimidazol-2-yl]phenyl]phenoxazine is c1ccc(-n2c(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)nc3ccc(N4c5ccccc5-n5c6ccccc6c6cccc4c65)cc32)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc4ccc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)cc4o3)nc2)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc4ncc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)cc4o3)cc2)cc1.
What is the InChIKey of 9-[6-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-N,N-diphenylcarbazol-3-amine;9-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-N,N-diphenylcarbazol-3-amine;10-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1-phenylbenzimidazol-2-yl]phenyl]phenoxazine?
The InChIKey is IJYZBARBGIZUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C54H34N6O.C49H31N5O/c1-3-14-35(15-4-1)57(36-16-5-2-6-17-36)37-28-31-48-43(32-37)41-19-8-9-21-46(41)59(48)39-27-30-45(55-34-39)54-56-44-29-26-38(33-52(44)61-54)58-49-23-11-12-24-50(49)60-47-22-10-7-18-40(47)42-20-13-25-51(58)53(42)60;1-3-14-36(15-4-1)57(37-16-5-2-6-17-37)39-30-31-47-44(32-39)42-19-8-9-21-45(42)58(47)38-28-26-35(27-29-38)54-56-53-51(61-54)33-40(34-55-53)59-48-23-11-12-24-49(48)60-46-22-10-7-18-41(46)43-20-13-25-50(59)52(43)60;1-2-13-33(14-3-1)53-45-31-35(52-40-18-6-7-19-41(40)54-39-17-5-4-15-36(39)37-16-12-22-44(52)48(37)54)29-30-38(45)50-49(53)32-25-27-34(28-26-32)51-42-20-8-10-23-46(42)55-47-24-11-9-21-43(47)51/h2*1-34H;1-31H.
What are the key properties of 9-[6-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-N,N-diphenylcarbazol-3-amine;9-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-N,N-diphenylcarbazol-3-amine;10-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1-phenylbenzimidazol-2-yl]phenyl]phenoxazine?
9-[6-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-N,N-diphenylcarbazol-3-amine;9-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-N,N-diphenylcarbazol-3-amine;10-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1-phenylbenzimidazol-2-yl]phenyl]phenoxazine has a molecular weight of 2271.63 g/mol, XLogP of 41.82, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-N,N-diphenylcarbazol-3-amine;9-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-N,N-diphenylcarbazol-3-amine;10-[4-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-1-phenylbenzimidazol-2-yl]phenyl]phenoxazine is sourced from PubChem (CID 158721508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158721508 — identifiers, structure, computed properties (public domain)
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