12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-25-(2,4,6-trimethylphenyl)-10,19,29,35,45,54-hexaoxa-25,39-diaza-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

C107H80B3N5O6 — CID 162713590

About 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-25-(2,4,6-trimethylphenyl)-10,19,29,35,45,54-hexaoxa-25,39-diaza-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-25-(2,4,6-trimethylphenyl)-10,19,29,35,45,54-hexaoxa-25,39-diaza-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 162713590) has the molecular formula C107H80B3N5O6 and a molecular weight of 1564.28 g/mol. Its IUPAC name is 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-25-(2,4,6-trimethylphenyl)-10,19,29,35,45,54-hexaoxa-25,39-diaza-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-25-(2,4,6-trimethylphenyl)-10,19,29,35,45,54-hexaoxa-25,39-diaza-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: 162713590
• Molecular Formula: C107H80B3N5O6
• Molecular Weight: 1564.28 g/mol
• Exact Mass: 1563.64
• IUPAC Name: 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-25-(2,4,6-trimethylphenyl)-10,19,29,35,45,54-hexaoxa-25,39-diaza-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(cc3B3c5ccc6oc7c(C(C)(C)C)cccc7c6c5Oc5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3cc5c(cc3Oc3cc(N(c6ccccc6)c6ccccc6)cc(c32)O4)Nc2cc(N(c3ccccc3)c3ccccc3)cc3c2B5c2ccc4oc5c(C(C)(C)C)cccc5c4c2O3)c(C)c1
• InChI: InChI=1S/C107H80B3N5O6/c1-62-50-63(2)101(64(3)51-62)115-86-61-91-83(59-81(86)109-79-47-49-89-97(75-43-29-45-77(103(75)119-89)107(7,8)9)105(79)121-93-55-72(53-87(115)99(93)109)113(67-34-20-12-21-35-67)68-36-22-13-23-37-68)110-82-58-80-84(60-90(82)116-94-56-73(57-95(117-91)100(94)110)114(69-38-24-14-25-39-69)70-40-26-15-27-41-70)111-85-52-71(112(65-30-16-10-17-31-65)66-32-18-11-19-33-66)54-92-98(85)108(80)78-46-48-88-96(104(78)120-92)74-42-28-44-76(102(74)118-88)106(4,5)6/h10-61,111H,1-9H3
• InChIKey: CCJYIJTZSGXFFW-UHFFFAOYSA-N
• XLogP: 23.23
• TPSA: 88.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.28
LogP ≤ 5	23.23
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-25-(2,4,6-trimethylphenyl)-10,19,29,35,45,54-hexaoxa-25,39-diaza-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-25-(2,4,6-trimethylphenyl)-10,19,29,35,45,54-hexaoxa-25,39-diaza-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 162713590) is 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-25-(2,4,6-trimethylphenyl)-10,19,29,35,45,54-hexaoxa-25,39-diaza-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-25-(2,4,6-trimethylphenyl)-10,19,29,35,45,54-hexaoxa-25,39-diaza-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-25-(2,4,6-trimethylphenyl)-10,19,29,35,45,54-hexaoxa-25,39-diaza-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(cc3B3c5ccc6oc7c(C(C)(C)C)cccc7c6c5Oc5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3cc5c(cc3Oc3cc(N(c6ccccc6)c6ccccc6)cc(c32)O4)Nc2cc(N(c3ccccc3)c3ccccc3)cc3c2B5c2ccc4oc5c(C(C)(C)C)cccc5c4c2O3)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-25-(2,4,6-trimethylphenyl)-10,19,29,35,45,54-hexaoxa-25,39-diaza-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 CCJYIJTZSGXFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H80B3N5O6/c1-62-50-63(2)101(64(3)51-62)115-86-61-91-83(59-81(86)109-79-47-49-89-97(75-43-29-45-77(103(75)119-89)107(7,8)9)105(79)121-93-55-72(53-87(115)99(93)109)113(67-34-20-12-21-35-67)68-36-22-13-23-37-68)110-82-58-80-84(60-90(82)116-94-56-73(57-95(117-91)100(94)110)114(69-38-24-14-25-39-69)70-40-26-15-27-41-70)111-85-52-71(112(65-30-16-10-17-31-65)66-32-18-11-19-33-66)54-92-98(85)108(80)78-46-48-88-96(104(78)120-92)74-42-28-44-76(102(74)118-88)106(4,5)6/h10-61,111H,1-9H3.

What are the key properties of 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-25-(2,4,6-trimethylphenyl)-10,19,29,35,45,54-hexaoxa-25,39-diaza-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-25-(2,4,6-trimethylphenyl)-10,19,29,35,45,54-hexaoxa-25,39-diaza-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 1564.28 g/mol, XLogP of 23.23, 10 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-25-(2,4,6-trimethylphenyl)-10,19,29,35,45,54-hexaoxa-25,39-diaza-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 162713590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).