12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-29,35-bis(2,4,6-trimethylphenyl)-10,19,25,45,54-pentaoxa-29,35,39-triaza-1,5,59-triboraheptadecacyclo[32.28.1.15,20.140,44.02,28.04,26.06,18.09,17.011,16.030,63.036,62.038,60.046,58.047,55.048,53.024,65.059,64]pentahexaconta-2(28),3,6(18),7,9(17),11(16),12,14,20,22,24(65),26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine

C116H91B3N6O5 — CID 162713489

About 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-29,35-bis(2,4,6-trimethylphenyl)-10,19,25,45,54-pentaoxa-29,35,39-triaza-1,5,59-triboraheptadecacyclo[32.28.1.15,20.140,44.02,28.04,26.06,18.09,17.011,16.030,63.036,62.038,60.046,58.047,55.048,53.024,65.059,64]pentahexaconta-2(28),3,6(18),7,9(17),11(16),12,14,20,22,24(65),26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine

12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-29,35-bis(2,4,6-trimethylphenyl)-10,19,25,45,54-pentaoxa-29,35,39-triaza-1,5,59-triboraheptadecacyclo[32.28.1.15,20.140,44.02,28.04,26.06,18.09,17.011,16.030,63.036,62.038,60.046,58.047,55.048,53.024,65.059,64]pentahexaconta-2(28),3,6(18),7,9(17),11(16),12,14,20,22,24(65),26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine (PubChem CID 162713489) has the molecular formula C116H91B3N6O5 and a molecular weight of 1681.48 g/mol. Its IUPAC name is 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-29,35-bis(2,4,6-trimethylphenyl)-10,19,25,45,54-pentaoxa-29,35,39-triaza-1,5,59-triboraheptadecacyclo[32.28.1.15,20.140,44.02,28.04,26.06,18.09,17.011,16.030,63.036,62.038,60.046,58.047,55.048,53.024,65.059,64]pentahexaconta-2(28),3,6(18),7,9(17),11(16),12,14,20,22,24(65),26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine.

Molecular Properties

• Compound Name: 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-29,35-bis(2,4,6-trimethylphenyl)-10,19,25,45,54-pentaoxa-29,35,39-triaza-1,5,59-triboraheptadecacyclo[32.28.1.15,20.140,44.02,28.04,26.06,18.09,17.011,16.030,63.036,62.038,60.046,58.047,55.048,53.024,65.059,64]pentahexaconta-2(28),3,6(18),7,9(17),11(16),12,14,20,22,24(65),26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine
• PubChem CID: 162713489
• Molecular Formula: C116H91B3N6O5
• Molecular Weight: 1681.48 g/mol
• Exact Mass: 1680.73
• IUPAC Name: 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-29,35-bis(2,4,6-trimethylphenyl)-10,19,25,45,54-pentaoxa-29,35,39-triaza-1,5,59-triboraheptadecacyclo[32.28.1.15,20.140,44.02,28.04,26.06,18.09,17.011,16.030,63.036,62.038,60.046,58.047,55.048,53.024,65.059,64]pentahexaconta-2(28),3,6(18),7,9(17),11(16),12,14,20,22,24(65),26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine
• SMILES: Cc1cc(C)c(N2c3cc4c(cc3B3c5cc6c(cc5N(c5c(C)cc(C)cc5C)c5cc(N(c7ccccc7)c7ccccc7)cc2c53)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B6c2ccc5oc6c(C(C)(C)C)cccc6c5c2O3)B2c3ccc5oc6c(C(C)(C)C)cccc6c5c3Oc3cc(N(c5ccccc5)c5ccccc5)cc(c32)N4)c(C)c1
• InChI: InChI=1S/C116H91B3N6O5/c1-67-53-69(3)109(70(4)54-67)124-94-65-92-88(117-86-49-51-98-104(82-45-31-47-84(111(82)127-98)115(7,8)9)113(86)129-101-60-79(57-93(120-92)106(101)117)121(73-33-19-13-20-34-73)74-35-21-14-22-36-74)63-89(94)119-90-64-91-100(66-95(90)125(110-71(5)55-68(2)56-72(110)6)97-59-80(58-96(124)107(97)119)122(75-37-23-15-24-38-75)76-39-25-16-26-40-76)126-102-61-81(123(77-41-27-17-28-42-77)78-43-29-18-30-44-78)62-103-108(102)118(91)87-50-52-99-105(114(87)130-103)83-46-32-48-85(112(83)128-99)116(10,11)12/h13-66,120H,1-12H3
• InChIKey: PMUDUEGYXSZBKH-UHFFFAOYSA-N
• XLogP: 25.83
• TPSA: 82.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.48
LogP ≤ 5	25.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-29,35-bis(2,4,6-trimethylphenyl)-10,19,25,45,54-pentaoxa-29,35,39-triaza-1,5,59-triboraheptadecacyclo[32.28.1.15,20.140,44.02,28.04,26.06,18.09,17.011,16.030,63.036,62.038,60.046,58.047,55.048,53.024,65.059,64]pentahexaconta-2(28),3,6(18),7,9(17),11(16),12,14,20,22,24(65),26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine?

The IUPAC name of 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-29,35-bis(2,4,6-trimethylphenyl)-10,19,25,45,54-pentaoxa-29,35,39-triaza-1,5,59-triboraheptadecacyclo[32.28.1.15,20.140,44.02,28.04,26.06,18.09,17.011,16.030,63.036,62.038,60.046,58.047,55.048,53.024,65.059,64]pentahexaconta-2(28),3,6(18),7,9(17),11(16),12,14,20,22,24(65),26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine (CID 162713489) is 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-29,35-bis(2,4,6-trimethylphenyl)-10,19,25,45,54-pentaoxa-29,35,39-triaza-1,5,59-triboraheptadecacyclo[32.28.1.15,20.140,44.02,28.04,26.06,18.09,17.011,16.030,63.036,62.038,60.046,58.047,55.048,53.024,65.059,64]pentahexaconta-2(28),3,6(18),7,9(17),11(16),12,14,20,22,24(65),26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine.

What is the SMILES notation for 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-29,35-bis(2,4,6-trimethylphenyl)-10,19,25,45,54-pentaoxa-29,35,39-triaza-1,5,59-triboraheptadecacyclo[32.28.1.15,20.140,44.02,28.04,26.06,18.09,17.011,16.030,63.036,62.038,60.046,58.047,55.048,53.024,65.059,64]pentahexaconta-2(28),3,6(18),7,9(17),11(16),12,14,20,22,24(65),26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine?

The canonical SMILES for 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-29,35-bis(2,4,6-trimethylphenyl)-10,19,25,45,54-pentaoxa-29,35,39-triaza-1,5,59-triboraheptadecacyclo[32.28.1.15,20.140,44.02,28.04,26.06,18.09,17.011,16.030,63.036,62.038,60.046,58.047,55.048,53.024,65.059,64]pentahexaconta-2(28),3,6(18),7,9(17),11(16),12,14,20,22,24(65),26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine is Cc1cc(C)c(N2c3cc4c(cc3B3c5cc6c(cc5N(c5c(C)cc(C)cc5C)c5cc(N(c7ccccc7)c7ccccc7)cc2c53)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B6c2ccc5oc6c(C(C)(C)C)cccc6c5c2O3)B2c3ccc5oc6c(C(C)(C)C)cccc6c5c3Oc3cc(N(c5ccccc5)c5ccccc5)cc(c32)N4)c(C)c1.

What is the InChIKey of 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-29,35-bis(2,4,6-trimethylphenyl)-10,19,25,45,54-pentaoxa-29,35,39-triaza-1,5,59-triboraheptadecacyclo[32.28.1.15,20.140,44.02,28.04,26.06,18.09,17.011,16.030,63.036,62.038,60.046,58.047,55.048,53.024,65.059,64]pentahexaconta-2(28),3,6(18),7,9(17),11(16),12,14,20,22,24(65),26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine?

The InChIKey is PMUDUEGYXSZBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H91B3N6O5/c1-67-53-69(3)109(70(4)54-67)124-94-65-92-88(117-86-49-51-98-104(82-45-31-47-84(111(82)127-98)115(7,8)9)113(86)129-101-60-79(57-93(120-92)106(101)117)121(73-33-19-13-20-34-73)74-35-21-14-22-36-74)63-89(94)119-90-64-91-100(66-95(90)125(110-71(5)55-68(2)56-72(110)6)97-59-80(58-96(124)107(97)119)122(75-37-23-15-24-38-75)76-39-25-16-26-40-76)126-102-61-81(123(77-41-27-17-28-42-77)78-43-29-18-30-44-78)62-103-108(102)118(91)87-50-52-99-105(114(87)130-103)83-46-32-48-85(112(83)128-99)116(10,11)12/h13-66,120H,1-12H3.

What are the key properties of 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-29,35-bis(2,4,6-trimethylphenyl)-10,19,25,45,54-pentaoxa-29,35,39-triaza-1,5,59-triboraheptadecacyclo[32.28.1.15,20.140,44.02,28.04,26.06,18.09,17.011,16.030,63.036,62.038,60.046,58.047,55.048,53.024,65.059,64]pentahexaconta-2(28),3,6(18),7,9(17),11(16),12,14,20,22,24(65),26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine?

12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-29,35-bis(2,4,6-trimethylphenyl)-10,19,25,45,54-pentaoxa-29,35,39-triaza-1,5,59-triboraheptadecacyclo[32.28.1.15,20.140,44.02,28.04,26.06,18.09,17.011,16.030,63.036,62.038,60.046,58.047,55.048,53.024,65.059,64]pentahexaconta-2(28),3,6(18),7,9(17),11(16),12,14,20,22,24(65),26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine has a molecular weight of 1681.48 g/mol, XLogP of 25.83, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-29,35-bis(2,4,6-trimethylphenyl)-10,19,25,45,54-pentaoxa-29,35,39-triaza-1,5,59-triboraheptadecacyclo[32.28.1.15,20.140,44.02,28.04,26.06,18.09,17.011,16.030,63.036,62.038,60.046,58.047,55.048,53.024,65.059,64]pentahexaconta-2(28),3,6(18),7,9(17),11(16),12,14,20,22,24(65),26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine is sourced from PubChem (CID 162713489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).