15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,6-dimethylphenyl)-22,28,32-triphenyl-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;1,3,5-trimethylbenzene;15,25,35-tris(1,3,6,8-tetratert-butylcarbazol-9-yl)-22,28-bis(2,4,6-trimethylphenyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene

C261H260B6N12O6 — CID 163828435

About 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,6-dimethylphenyl)-22,28,32-triphenyl-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;1,3,5-trimethylbenzene;15,25,35-tris(1,3,6,8-tetratert-butylcarbazol-9-yl)-22,28-bis(2,4,6-trimethylphenyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene

15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,6-dimethylphenyl)-22,28,32-triphenyl-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;1,3,5-trimethylbenzene;15,25,35-tris(1,3,6,8-tetratert-butylcarbazol-9-yl)-22,28-bis(2,4,6-trimethylphenyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene (PubChem CID 163828435) has the molecular formula C261H260B6N12O6 and a molecular weight of 3725.90 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,6-dimethylphenyl)-22,28,32-triphenyl-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;1,3,5-trimethylbenzene;15,25,35-tris(1,3,6,8-tetratert-butylcarbazol-9-yl)-22,28-bis(2,4,6-trimethylphenyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene.

Molecular Properties

• Compound Name: 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,6-dimethylphenyl)-22,28,32-triphenyl-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;1,3,5-trimethylbenzene;15,25,35-tris(1,3,6,8-tetratert-butylcarbazol-9-yl)-22,28-bis(2,4,6-trimethylphenyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
• PubChem CID: 163828435
• Molecular Formula: C261H260B6N12O6
• Molecular Weight: 3725.90 g/mol
• Exact Mass: 3724.10
• IUPAC Name: 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,6-dimethylphenyl)-22,28,32-triphenyl-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;1,3,5-trimethylbenzene;15,25,35-tris(1,3,6,8-tetratert-butylcarbazol-9-yl)-22,28-bis(2,4,6-trimethylphenyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
• SMILES: Cc1cc(C)c(N2c3cc4c(cc3B3c5cc6c(cc5N(c5c(C)cc(C)cc5C)c5cc(-n7c8c(C(C)(C)C)cc(C(C)(C)C)cc8c8cc(C(C)(C)C)cc(C(C)(C)C)c87)cc2c53)Oc2cc(-n3c5c(C(C)(C)C)cc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(C(C)(C)C)c53)cc3c2B6c2ccccc2O3)B2c3ccccc3Oc3cc(-n5c6c(C(C)(C)C)cc(C(C)(C)C)cc6c6cc(C(C)(C)C)cc(C(C)(C)C)c65)cc(c32)N4)c(C)c1.Cc1cc(C)cc(C)c1.Cc1cccc(C)c1N(c1cc2c3c(c1)Oc1cc4c(cc1B3c1ccccc1O2)B1c2cc3c(cc2N(c2ccccc2)c2cc(N(c5c(C)cccc5C)c5c(C)cccc5C)cc(c21)N4c1ccccc1)N(c1ccccc1)c1cc(N(c2c(C)cccc2C)c2c(C)cccc2C)cc2c1B3c1ccccc1O2)c1c(C)cccc1C
• InChI: InChI=1S/C144H161B3N6O3.C108H87B3N6O3.C9H12/c1-77-51-79(3)125(80(4)52-77)152-112-75-110-106(145-104-47-43-45-49-116(104)154-119-70-89(67-111(148-110)122(119)145)149-127-92(55-83(133(7,8)9)61-98(127)139(25,26)27)93-56-84(134(10,11)12)62-99(128(93)149)140(28,29)30)73-107(112)147-108-74-109-118(156-121-72-91(71-120-124(121)146(109)105-48-44-46-50-117(105)155-120)151-131-96(59-87(137(19,20)21)65-102(131)143(37,38)39)97-60-88(138(22,23)24)66-103(132(97)151)144(40,41)42)76-113(108)153(126-81(5)53-78(2)54-82(126)6)115-69-90(68-114(152)123(115)147)150-129-94(57-85(135(13,14)15)63-100(129)141(31,32)33)95-58-86(136(16,17)18)64-101(130(95)150)142(34,35)36;1-64-32-26-33-65(2)103(64)115(104-66(3)34-27-35-67(104)4)79-54-91-100-92(55-79)114(78-48-20-15-21-49-78)90-63-96-87(110-83-51-23-25-53-95(83)119-98-58-81(59-99(120-96)102(98)110)117(107-72(9)40-30-41-73(107)10)108-74(11)42-31-43-75(108)12)61-86(90)111(100)85-60-84-88(62-89(85)112(91)76-44-16-13-17-45-76)113(77-46-18-14-19-47-77)93-56-80(57-97-101(93)109(84)82-50-22-24-52-94(82)118-97)116(105-68(5)36-28-37-69(105)6)106-70(7)38-29-39-71(106)8;1-7-4-8(2)6-9(3)5-7/h43-76,148H,1-42H3;13-63H,1-12H3;4-6H,1-3H3
• InChIKey: OBOLXRGFUVILHQ-UHFFFAOYSA-N
• XLogP: 59.51
• TPSA: 108.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 285
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3725.90
LogP ≤ 5	59.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,6-dimethylphenyl)-22,28,32-triphenyl-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;1,3,5-trimethylbenzene;15,25,35-tris(1,3,6,8-tetratert-butylcarbazol-9-yl)-22,28-bis(2,4,6-trimethylphenyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The IUPAC name of 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,6-dimethylphenyl)-22,28,32-triphenyl-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;1,3,5-trimethylbenzene;15,25,35-tris(1,3,6,8-tetratert-butylcarbazol-9-yl)-22,28-bis(2,4,6-trimethylphenyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene (CID 163828435) is 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,6-dimethylphenyl)-22,28,32-triphenyl-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;1,3,5-trimethylbenzene;15,25,35-tris(1,3,6,8-tetratert-butylcarbazol-9-yl)-22,28-bis(2,4,6-trimethylphenyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene.

What is the SMILES notation for 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,6-dimethylphenyl)-22,28,32-triphenyl-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;1,3,5-trimethylbenzene;15,25,35-tris(1,3,6,8-tetratert-butylcarbazol-9-yl)-22,28-bis(2,4,6-trimethylphenyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The canonical SMILES for 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,6-dimethylphenyl)-22,28,32-triphenyl-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;1,3,5-trimethylbenzene;15,25,35-tris(1,3,6,8-tetratert-butylcarbazol-9-yl)-22,28-bis(2,4,6-trimethylphenyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene is Cc1cc(C)c(N2c3cc4c(cc3B3c5cc6c(cc5N(c5c(C)cc(C)cc5C)c5cc(-n7c8c(C(C)(C)C)cc(C(C)(C)C)cc8c8cc(C(C)(C)C)cc(C(C)(C)C)c87)cc2c53)Oc2cc(-n3c5c(C(C)(C)C)cc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(C(C)(C)C)c53)cc3c2B6c2ccccc2O3)B2c3ccccc3Oc3cc(-n5c6c(C(C)(C)C)cc(C(C)(C)C)cc6c6cc(C(C)(C)C)cc(C(C)(C)C)c65)cc(c32)N4)c(C)c1.Cc1cc(C)cc(C)c1.Cc1cccc(C)c1N(c1cc2c3c(c1)Oc1cc4c(cc1B3c1ccccc1O2)B1c2cc3c(cc2N(c2ccccc2)c2cc(N(c5c(C)cccc5C)c5c(C)cccc5C)cc(c21)N4c1ccccc1)N(c1ccccc1)c1cc(N(c2c(C)cccc2C)c2c(C)cccc2C)cc2c1B3c1ccccc1O2)c1c(C)cccc1C.

What is the InChIKey of 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,6-dimethylphenyl)-22,28,32-triphenyl-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;1,3,5-trimethylbenzene;15,25,35-tris(1,3,6,8-tetratert-butylcarbazol-9-yl)-22,28-bis(2,4,6-trimethylphenyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The InChIKey is OBOLXRGFUVILHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H161B3N6O3.C108H87B3N6O3.C9H12/c1-77-51-79(3)125(80(4)52-77)152-112-75-110-106(145-104-47-43-45-49-116(104)154-119-70-89(67-111(148-110)122(119)145)149-127-92(55-83(133(7,8)9)61-98(127)139(25,26)27)93-56-84(134(10,11)12)62-99(128(93)149)140(28,29)30)73-107(112)147-108-74-109-118(156-121-72-91(71-120-124(121)146(109)105-48-44-46-50-117(105)155-120)151-131-96(59-87(137(19,20)21)65-102(131)143(37,38)39)97-60-88(138(22,23)24)66-103(132(97)151)144(40,41)42)76-113(108)153(126-81(5)53-78(2)54-82(126)6)115-69-90(68-114(152)123(115)147)150-129-94(57-85(135(13,14)15)63-100(129)141(31,32)33)95-58-86(136(16,17)18)64-101(130(95)150)142(34,35)36;1-64-32-26-33-65(2)103(64)115(104-66(3)34-27-35-67(104)4)79-54-91-100-92(55-79)114(78-48-20-15-21-49-78)90-63-96-87(110-83-51-23-25-53-95(83)119-98-58-81(59-99(120-96)102(98)110)117(107-72(9)40-30-41-73(107)10)108-74(11)42-31-43-75(108)12)61-86(90)111(100)85-60-84-88(62-89(85)112(91)76-44-16-13-17-45-76)113(77-46-18-14-19-47-77)93-56-80(57-97-101(93)109(84)82-50-22-24-52-94(82)118-97)116(105-68(5)36-28-37-69(105)6)106-70(7)38-29-39-71(106)8;1-7-4-8(2)6-9(3)5-7/h43-76,148H,1-42H3;13-63H,1-12H3;4-6H,1-3H3.

What are the key properties of 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,6-dimethylphenyl)-22,28,32-triphenyl-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;1,3,5-trimethylbenzene;15,25,35-tris(1,3,6,8-tetratert-butylcarbazol-9-yl)-22,28-bis(2,4,6-trimethylphenyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,6-dimethylphenyl)-22,28,32-triphenyl-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;1,3,5-trimethylbenzene;15,25,35-tris(1,3,6,8-tetratert-butylcarbazol-9-yl)-22,28-bis(2,4,6-trimethylphenyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene has a molecular weight of 3725.90 g/mol, XLogP of 59.51, 17 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,6-dimethylphenyl)-22,28,32-triphenyl-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;1,3,5-trimethylbenzene;15,25,35-tris(1,3,6,8-tetratert-butylcarbazol-9-yl)-22,28-bis(2,4,6-trimethylphenyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene is sourced from PubChem (CID 163828435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).