18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine

C87H62B3N7O2 — CID 163937506

IUPAC18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine
SMILESCN1c2cc3c(cc2B2c4ccccc4Oc4cc(N(c5ccccc5)c5ccccc5)cc1c42)B1c2cc4c(cc2Oc2cc(N(c5ccccc5)c5ccccc5)cc(c21)N3C)N(C)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1ccccc1N2c1ccccc1
InChIInChI=1S/C87H62B3N7O2/c1-91-74-55-75-70(53-69(74)89-68-44-26-28-46-81(68)98-83-51-65(48-78(91)86(83)89)95(59-33-15-6-16-34-59)60-35-17-7-18-36-60)90-72-54-71-76(56-82(72)99-84-52-66(49-79(87(84)90)92(75)2)96(61-37-19-8-20-38-61)62-39-21-9-22-40-62)93(3)77-47-64(94(57-29-11-4-12-30-57)58-31-13-5-14-32-58)50-80-85(77)88(71)67-43-25-27-45-73(67)97(80)63-41-23-10-24-42-63/h4-56H,1-3H3
InChIKeyBMLDBGZPRZOIEI-UHFFFAOYSA-N
MW1269.94 g/mol
LogP15.88
Rot. Bonds10

About 18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine

18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine (PubChem CID 163937506) has the molecular formula C87H62B3N7O2 and a molecular weight of 1269.94 g/mol. Its IUPAC name is 18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine.

Molecular Properties

Compound Name18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine
PubChem CID163937506
Molecular FormulaC87H62B3N7O2
Molecular Weight1269.94 g/mol
Exact Mass1269.52
IUPAC Name18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine
SMILESCN1c2cc3c(cc2B2c4ccccc4Oc4cc(N(c5ccccc5)c5ccccc5)cc1c42)B1c2cc4c(cc2Oc2cc(N(c5ccccc5)c5ccccc5)cc(c21)N3C)N(C)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1ccccc1N2c1ccccc1
InChIInChI=1S/C87H62B3N7O2/c1-91-74-55-75-70(53-69(74)89-68-44-26-28-46-81(68)98-83-51-65(48-78(91)86(83)89)95(59-33-15-6-16-34-59)60-35-17-7-18-36-60)90-72-54-71-76(56-82(72)99-84-52-66(49-79(87(84)90)92(75)2)96(61-37-19-8-20-38-61)62-39-21-9-22-40-62)93(3)77-47-64(94(57-29-11-4-12-30-57)58-31-13-5-14-32-58)50-80-85(77)88(71)67-43-25-27-45-73(67)97(80)63-41-23-10-24-42-63/h4-56H,1-3H3
InChIKeyBMLDBGZPRZOIEI-UHFFFAOYSA-N
XLogP15.88
TPSA41.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001269.94
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine with MolForge

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Related Compounds

15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 162496409
18,22,28,32-tetramethyl-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,38-dioxa-18,22,28,32-tetraza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine
CID 163421815
N,N,14-triphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 164807342
33-N,33-N,53-N,53-N,30,46,56-heptakis-phenyl-36,40,50-trioxa-12,30,46,56-tetraza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20(39),21,24,26,28,31(65),32,34,37,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene-33,53-diamine;16,22,46,50,56-pentakis-phenyl-40-oxa-12,16,22,46,50,56-hexaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2,4(47),6,8,10,13(32),14,17,19,21(65),23,25,27,30,34,36,38,41,43,45(64),48,51,53,55(63),57,59,61-heptacosaene;33-N,33-N,53-N,53-N,46-pentakis-phenyl-30,36,40,50,56-pentaoxa-12,46-diaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20,22(37),24,26,28,31(65),32,34,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene-33,53-diamine;46-phenyl-30,36,40,50,56-pentaoxa-12,46-diaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20,22(37),24,26,28,31(65),32,34,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene
CID 158336597
N,N,5,42-tetraphenyl-11,36-dioxa-5,25,42-triaza-1,18,32-triboratridecacyclo[35.11.1.16,10.02,35.04,33.07,32.08,25.09,18.012,17.019,24.026,31.041,49.043,48]pentaconta-2,4(33),6(50),7,9,12,14,16,19,21,23,26,28,30,34,37,39,41(49),43,45,47-henicosaen-39-amine
CID 162243630
26-phenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene;32-phenyl-26,36,42-trioxa-12,32-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaene;N,N,26,42-tetraphenyl-32,36-dioxa-12,26,42-triaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2,4(33),6,8,10,13,15,17,20,22,24,27(50),28,30,34,37,39,41(49),43,45,47-henicosaen-39-amine;bis(N,N,32,42-tetraphenyl-26,36-dioxa-12,32,42-triaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaen-39-amine);26,36,42-triphenyl-32-oxa-12,26,36,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2,4(33),6,8,10,13,15,17,20,22,24,27(50),28,30,34,37,39,41(49),43,45,47-henicosaene;N,N,26-triphenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaen-39-amine;N,N,32-triphenyl-26,36,42-trioxa-12,32-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaen-39-amine
CID 158529994
N,N,26-triphenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaen-39-amine
CID 156686450
22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,18,28-hexakis-phenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 162704602
11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine
CID 163580524
N,N,16,22-tetraphenyl-5,12-dioxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654386
18,22,28,32-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
CID 174163778
N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654356

Frequently Asked Questions

What is the IUPAC name of 18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine?
The IUPAC name of 18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine (CID 163937506) is 18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine.
What is the SMILES notation for 18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine?
The canonical SMILES for 18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine is CN1c2cc3c(cc2B2c4ccccc4Oc4cc(N(c5ccccc5)c5ccccc5)cc1c42)B1c2cc4c(cc2Oc2cc(N(c5ccccc5)c5ccccc5)cc(c21)N3C)N(C)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1ccccc1N2c1ccccc1.
What is the InChIKey of 18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine?
The InChIKey is BMLDBGZPRZOIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H62B3N7O2/c1-91-74-55-75-70(53-69(74)89-68-44-26-28-46-81(68)98-83-51-65(48-78(91)86(83)89)95(59-33-15-6-16-34-59)60-35-17-7-18-36-60)90-72-54-71-76(56-82(72)99-84-52-66(49-79(87(84)90)92(75)2)96(61-37-19-8-20-38-61)62-39-21-9-22-40-62)93(3)77-47-64(94(57-29-11-4-12-30-57)58-31-13-5-14-32-58)50-80-85(77)88(71)67-43-25-27-45-73(67)97(80)63-41-23-10-24-42-63/h4-56H,1-3H3.
What are the key properties of 18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine?
18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine has a molecular weight of 1269.94 g/mol, XLogP of 15.88, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-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),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine is sourced from PubChem (CID 163937506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).