C367H398N20O8 — CID 157451169
4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-2-[3-[3-[4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]isoindole-1,3-dione;4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]propan-2-yl]isoindole-1,3-dione (PubChem CID 157451169) has the molecular formula C367H398N20O8 and a molecular weight of 5217.35 g/mol. Its IUPAC name is 4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-2-[3-[3-[4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]isoindole-1,3-dione;4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]propan-2-yl]isoindole-1,3-dione.
| Compound Name | 4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-2-[3-[3-[4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]isoindole-1,3-dione;4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]propan-2-yl]isoindole-1,3-dione |
|---|---|
| PubChem CID | 157451169 |
| Molecular Formula | C367H398N20O8 |
| Molecular Weight | 5217.35 g/mol |
| Exact Mass | 5213.14 |
| IUPAC Name | 4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-2-[3-[3-[4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]isoindole-1,3-dione;4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]propan-2-yl]isoindole-1,3-dione |
| SMILES | CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c2c(c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c1-n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc31)C(=O)N(C(C)(C)N1C(=O)c3c(c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)C1=O)C2=O.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c2c(c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c1-n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc31)C(=O)N(c1cccc(-c3cccc(N4C(=O)c5c(c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)c5-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)C4=O)c3)c1)C2=O |
| InChI | InChI=1S/C188H200N10O4.C179H198N10O4/c1-173(2,3)107-55-71-141-125(89-107)126-90-108(174(4,5)6)56-72-142(126)191(141)161-157-158(162(192-143-73-57-109(175(7,8)9)91-127(143)128-92-110(176(10,11)12)58-74-144(128)192)166(196-151-81-65-117(183(31,32)33)99-135(151)136-100-118(184(34,35)36)66-82-152(136)196)165(161)195-149-79-63-115(181(25,26)27)97-133(149)134-98-116(182(28,29)30)64-80-150(134)195)170(200)189(169(157)199)123-53-49-51-105(87-123)106-52-50-54-124(88-106)190-171(201)159-160(172(190)202)164(194-147-77-61-113(179(19,20)21)95-131(147)132-96-114(180(22,23)24)62-78-148(132)194)168(198-155-85-69-121(187(43,44)45)103-139(155)140-104-122(188(46,47)48)70-86-156(140)198)167(197-153-83-67-119(185(37,38)39)101-137(153)138-102-120(186(40,41)42)68-84-154(138)197)163(159)193-145-75-59-111(177(13,14)15)93-129(145)130-94-112(178(16,17)18)60-76-146(130)193;1-163(2,3)99-51-67-131-115(83-99)116-84-100(164(4,5)6)52-68-132(116)180(131)151-147-148(152(181-133-69-53-101(165(7,8)9)85-117(133)118-86-102(166(10,11)12)54-70-134(118)181)156(185-141-77-61-109(173(31,32)33)93-125(141)126-94-110(174(34,35)36)62-78-142(126)185)155(151)184-139-75-59-107(171(25,26)27)91-123(139)124-92-108(172(28,29)30)60-76-140(124)184)160(191)188(159(147)190)179(49,50)189-161(192)149-150(162(189)193)154(183-137-73-57-105(169(19,20)21)89-121(137)122-90-106(170(22,23)24)58-74-138(122)183)158(187-145-81-65-113(177(43,44)45)97-129(145)130-98-114(178(46,47)48)66-82-146(130)187)157(186-143-79-63-111(175(37,38)39)95-127(143)128-96-112(176(40,41)42)64-80-144(128)186)153(149)182-135-71-55-103(167(13,14)15)87-119(135)120-88-104(168(16,17)18)56-72-136(120)182/h49-104H,1-48H3;51-98H,1-50H3 |
| InChIKey | BSVADEBALIXVAU-UHFFFAOYSA-N |
| XLogP | 98.34 |
| TPSA | 228.40 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 395 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5217.35 |
| LogP ≤ 5 | 98.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |