C250H168N12 — CID 159471694
4,14-bis[4-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]-12-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene;4-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenyl]-14-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenyl]-12-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene (PubChem CID 159471694) has the molecular formula C250H168N12 and a molecular weight of 3340.18 g/mol. Its IUPAC name is 4,14-bis[4-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]-12-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene;4-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenyl]-14-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenyl]-12-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene.
| Compound Name | 4,14-bis[4-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]-12-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene;4-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenyl]-14-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenyl]-12-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene |
|---|---|
| PubChem CID | 159471694 |
| Molecular Formula | C250H168N12 |
| Molecular Weight | 3340.18 g/mol |
| Exact Mass | 3337.35 |
| IUPAC Name | 4,14-bis[4-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]-12-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene;4-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenyl]-14-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenyl]-12-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene |
| SMILES | CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(-c5ccc(-c6nc(-c7ccccc7)nc7c6-c6ccc(-c8cccc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)c8)c8cccc-7c68)cc5)ccc43)cc21.CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5cc(-c7ccc8c(c7)c7ccccc7n8-c7ccc8c(c7)C(C)(C)c7ccccc7-8)ccc5n6-c5ccc(-c6nc(-c7ccccc7)nc7c6-c6ccc(-c8ccc(-n9c%10ccc(-c%11ccc%12c(c%11)c%11ccccc%11n%12-c%11ccc%12c(c%11)C(C)(C)c%11ccccc%11-%12)cc%10c%10cc(-c%11ccc%12c(c%11)c%11ccccc%11n%12-c%11ccc%12c(c%11)C(C)(C)c%11ccccc%11-%12)ccc%109)cc8)c8cccc-7c68)cc5)ccc43)cc21 |
| InChI | InChI=1S/C164H110N8.C86H58N4/c1-161(2)136-41-20-12-31-113(136)117-69-65-108(91-140(117)161)169-144-45-24-16-35-121(144)128-83-98(53-75-148(128)169)102-57-79-152-132(87-102)133-88-103(99-54-76-149-129(84-99)122-36-17-25-46-145(122)170(149)109-66-70-118-114-32-13-21-42-137(114)162(3,4)141(118)92-109)58-80-153(133)167(152)106-61-49-95(50-62-106)112-73-74-126-156-125(112)39-28-40-127(156)159-157(126)158(165-160(166-159)97-29-10-9-11-30-97)96-51-63-107(64-52-96)168-154-81-59-104(100-55-77-150-130(85-100)123-37-18-26-47-146(123)171(150)110-67-71-119-115-33-14-22-43-138(115)163(5,6)142(119)93-110)89-134(154)135-90-105(60-82-155(135)168)101-56-78-151-131(86-101)124-38-19-27-48-147(124)172(151)111-68-72-120-116-34-15-23-44-139(116)164(7,8)143(120)94-111;1-85(2)72-28-12-8-22-61(72)63-40-38-58(49-74(63)85)89-76-30-14-10-24-65(76)70-47-55(36-44-78(70)89)51-32-34-52(35-33-51)82-81-68-43-42-60(67-26-17-27-69(80(67)68)83(81)88-84(87-82)53-18-6-5-7-19-53)57-21-16-20-54(46-57)56-37-45-79-71(48-56)66-25-11-15-31-77(66)90(79)59-39-41-64-62-23-9-13-29-73(62)86(3,4)75(64)50-59/h9-94H,1-8H3;5-50H,1-4H3 |
| InChIKey | LVWSOVFCUGMDLD-UHFFFAOYSA-N |
| XLogP | 65.17 |
| TPSA | 91.00 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 262 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3340.18 |
| LogP ≤ 5 | 65.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |