N-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N,N-diphenyl-4-(10-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)aniline;N-[4-(10-fluoro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine;4-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]phenyl]-N,N-diphenylaniline
C190H129FN8O4S — CID 157426816
Data last refreshed: (MolForge compound catalog, from PubChem)
About N-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N,N-diphenyl-4-(10-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)aniline;N-[4-(10-fluoro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine;4-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]phenyl]-N,N-diphenylaniline
N-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N,N-diphenyl-4-(10-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)aniline;N-[4-(10-fluoro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine;4-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]phenyl]-N,N-diphenylaniline (PubChem CID 157426816) has the molecular formula C190H129FN8O4S and a molecular weight of 2639.24 g/mol. Its IUPAC name is N-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N,N-diphenyl-4-(10-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)aniline;N-[4-(10-fluoro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine;4-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]phenyl]-N,N-diphenylaniline.
Molecular Properties
| Compound Name | N-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N,N-diphenyl-4-(10-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)aniline;N-[4-(10-fluoro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine;4-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]phenyl]-N,N-diphenylaniline |
|---|---|
| PubChem CID | 157426816 |
| Molecular Formula | C190H129FN8O4S |
| Molecular Weight | 2639.24 g/mol |
| Exact Mass | 2636.98 |
| IUPAC Name | N-[4-(10-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N,N-diphenyl-4-(10-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)aniline;N-[4-(10-fluoro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine;4-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)phenyl]phenyl]-N,N-diphenylaniline |
| SMILES | CC(C)(C)c1cc2c3c(c1)c1ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc1n3-c1ccccc1O2.Fc1cc2c3c(c1)c1ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5cccc6sc7ccccc7c56)cc4)cc1n3-c1ccccc1O2.c1ccc(-c2cc3c4c(c2)c2ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc2n4-c2ccccc2O3)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4cccc(-c5ccc6c7cccc8c7n(c6c5)-c5ccccc5O8)c4)cc3)cc2)cc1 |
| InChI | InChI=1S/C52H40N2O.C48H29FN2OS.C48H32N2O.C42H28N2O/c1-52(2,3)41-33-46-45-31-24-40(32-48(45)54-47-16-10-11-17-49(47)55-50(34-41)51(46)54)39-22-29-44(30-23-39)53(42-25-18-37(19-26-42)35-12-6-4-7-13-35)43-27-20-38(21-28-43)36-14-8-5-9-15-36;49-34-28-39-37-26-21-33(27-42(37)51-40-12-5-6-14-43(40)52-44(29-34)48(39)51)32-19-24-36(25-20-32)50(35-22-17-31(18-23-35)30-9-2-1-3-10-30)41-13-8-16-46-47(41)38-11-4-7-15-45(38)53-46;1-3-13-39(14-4-1)49(40-15-5-2-6-16-40)41-28-25-34(26-29-41)33-21-23-35(24-22-33)36-11-9-12-37(31-36)38-27-30-42-43-17-10-20-47-48(43)50(45(42)32-38)44-18-7-8-19-46(44)51-47;1-4-12-29(13-5-1)32-26-37-36-25-22-31(27-39(36)44-38-18-10-11-19-40(38)45-41(28-32)42(37)44)30-20-23-35(24-21-30)43(33-14-6-2-7-15-33)34-16-8-3-9-17-34/h4-34H,1-3H3;1-29H;1-32H;1-28H |
| InChIKey | BQBBDGNWLUXVLH-UHFFFAOYSA-N |
| XLogP | 53.91 |
| TPSA | 69.60 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 204 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2639.24 |
| LogP ≤ 5 | 53.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
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Sources
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