12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N,19,45-octakis-phenyl-25,35-bis(2,4,6-trimethylphenyl)-10,29,54-trioxa-19,25,35,39,45-pentaza-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(65),21,23,26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine

C₁₂₈H₁₀₁B₃N₈O₃ — CID 162714073

About 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N,19,45-octakis-phenyl-25,35-bis(2,4,6-trimethylphenyl)-10,29,54-trioxa-19,25,35,39,45-pentaza-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(65),21,23,26,30,32,34(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,19,45-octakis-phenyl-25,35-bis(2,4,6-trimethylphenyl)-10,29,54-trioxa-19,25,35,39,45-pentaza-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(65),21,23,26,30,32,34(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 162714073) has the molecular formula C₁₂₈H₁₀₁B₃N₈O₃ and a molecular weight of 1831.70 g/mol. Its IUPAC name is 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N,19,45-octakis-phenyl-25,35-bis(2,4,6-trimethylphenyl)-10,29,54-trioxa-19,25,35,39,45-pentaza-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(65),21,23,26,30,32,34(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,19,45-octakis-phenyl-25,35-bis(2,4,6-trimethylphenyl)-10,29,54-trioxa-19,25,35,39,45-pentaza-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(65),21,23,26,30,32,34(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: 162714073
• Molecular Formula: C₁₂₈H₁₀₁B₃N₈O₃
• Molecular Weight: 1831.70 g/mol
• Exact Mass: 1830.83
• IUPAC Name: 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N,19,45-octakis-phenyl-25,35-bis(2,4,6-trimethylphenyl)-10,29,54-trioxa-19,25,35,39,45-pentaza-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(65),21,23,26,30,32,34(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(cc5Oc5cc(N(c7ccccc7)c7ccccc7)cc2c53)N(c2c(C)cc(C)cc2C)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B6c2ccc5oc6c(C(C)(C)C)cccc6c5c2N3c2ccccc2)B2c3ccc5oc6c(C(C)(C)C)cccc6c5c3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)N4)c(C)c1
• InChI: InChI=1S/C128H101B3N8O3/c1-77-63-79(3)121(80(4)64-77)138-106-75-104-100(129-98-59-61-112-116(94-55-37-57-96(125(94)141-112)127(7,8)9)123(98)136(89-51-33-19-34-52-89)108-68-91(67-105(132-104)118(108)129)133(83-39-21-13-22-40-83)84-41-23-14-24-42-84)73-101(106)131-103-74-102-107(76-114(103)140-115-72-93(71-111(138)120(115)131)135(87-47-29-17-30-48-87)88-49-31-18-32-50-88)139(122-81(5)65-78(2)66-82(122)6)110-70-92(134(85-43-25-15-26-44-85)86-45-27-16-28-46-86)69-109-119(110)130(102)99-60-62-113-117(124(99)137(109)90-53-35-20-36-54-90)95-56-38-58-97(126(95)142-113)128(10,11)12/h13-76,132H,1-12H3
• InChIKey: CNEODCWOVDXOOP-UHFFFAOYSA-N
• XLogP: 29.18
• TPSA: 70.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1831.70
LogP ≤ 5	29.18
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,19,45-octakis-phenyl-25,35-bis(2,4,6-trimethylphenyl)-10,29,54-trioxa-19,25,35,39,45-pentaza-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(65),21,23,26,30,32,34(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,19,45-octakis-phenyl-25,35-bis(2,4,6-trimethylphenyl)-10,29,54-trioxa-19,25,35,39,45-pentaza-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(65),21,23,26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine (CID 162714073) is 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N,19,45-octakis-phenyl-25,35-bis(2,4,6-trimethylphenyl)-10,29,54-trioxa-19,25,35,39,45-pentaza-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(65),21,23,26,30,32,34(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,19,45-octakis-phenyl-25,35-bis(2,4,6-trimethylphenyl)-10,29,54-trioxa-19,25,35,39,45-pentaza-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(65),21,23,26,30,32,34(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,19,45-octakis-phenyl-25,35-bis(2,4,6-trimethylphenyl)-10,29,54-trioxa-19,25,35,39,45-pentaza-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(65),21,23,26,30,32,34(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(cc5Oc5cc(N(c7ccccc7)c7ccccc7)cc2c53)N(c2c(C)cc(C)cc2C)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B6c2ccc5oc6c(C(C)(C)C)cccc6c5c2N3c2ccccc2)B2c3ccc5oc6c(C(C)(C)C)cccc6c5c3N(c3ccccc3)c3cc(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,19,45-octakis-phenyl-25,35-bis(2,4,6-trimethylphenyl)-10,29,54-trioxa-19,25,35,39,45-pentaza-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(65),21,23,26,30,32,34(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 CNEODCWOVDXOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H101B3N8O3/c1-77-63-79(3)121(80(4)64-77)138-106-75-104-100(129-98-59-61-112-116(94-55-37-57-96(125(94)141-112)127(7,8)9)123(98)136(89-51-33-19-34-52-89)108-68-91(67-105(132-104)118(108)129)133(83-39-21-13-22-40-83)84-41-23-14-24-42-84)73-101(106)131-103-74-102-107(76-114(103)140-115-72-93(71-111(138)120(115)131)135(87-47-29-17-30-48-87)88-49-31-18-32-50-88)139(122-81(5)65-78(2)66-82(122)6)110-70-92(134(85-43-25-15-26-44-85)86-45-27-16-28-46-86)69-109-119(110)130(102)99-60-62-113-117(124(99)137(109)90-53-35-20-36-54-90)95-56-38-58-97(126(95)142-113)128(10,11)12/h13-76,132H,1-12H3.

What are the key properties of 12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N,19,45-octakis-phenyl-25,35-bis(2,4,6-trimethylphenyl)-10,29,54-trioxa-19,25,35,39,45-pentaza-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(65),21,23,26,30,32,34(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,19,45-octakis-phenyl-25,35-bis(2,4,6-trimethylphenyl)-10,29,54-trioxa-19,25,35,39,45-pentaza-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(65),21,23,26,30,32,34(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 1831.70 g/mol, XLogP of 29.18, 13 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,19,45-octakis-phenyl-25,35-bis(2,4,6-trimethylphenyl)-10,29,54-trioxa-19,25,35,39,45-pentaza-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(65),21,23,26,30,32,34(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 162714073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162714073 — identifiers, structure, computed properties (public domain)

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