10,12,23,25,36,38-hexatert-butyl-30-methyl-N,N,5,42-tetraphenyl-24-thia-8,15,21,27,33,40-hexaza-2,46-diborapentadecacyclo[25.22.2.12,16.13,7.128,32.133,41.09,14.021,50.022,26.034,39.047,51.015,55.020,54.045,52.046,53]pentapentaconta-1(50),3,5,7(55),9,11,13,16(54),17,19,22,25,28,30,32(53),34,36,38,41,43,45(52),47(51),48-tricosaen-18-amine

C95H93B2N7S — CID 174140653

About 10,12,23,25,36,38-hexatert-butyl-30-methyl-N,N,5,42-tetraphenyl-24-thia-8,15,21,27,33,40-hexaza-2,46-diborapentadecacyclo[25.22.2.12,16.13,7.128,32.133,41.09,14.021,50.022,26.034,39.047,51.015,55.020,54.045,52.046,53]pentapentaconta-1(50),3,5,7(55),9,11,13,16(54),17,19,22,25,28,30,32(53),34,36,38,41,43,45(52),47(51),48-tricosaen-18-amine

10,12,23,25,36,38-hexatert-butyl-30-methyl-N,N,5,42-tetraphenyl-24-thia-8,15,21,27,33,40-hexaza-2,46-diborapentadecacyclo[25.22.2.12,16.13,7.128,32.133,41.09,14.021,50.022,26.034,39.047,51.015,55.020,54.045,52.046,53]pentapentaconta-1(50),3,5,7(55),9,11,13,16(54),17,19,22,25,28,30,32(53),34,36,38,41,43,45(52),47(51),48-tricosaen-18-amine (PubChem CID 174140653) has the molecular formula C95H93B2N7S and a molecular weight of 1386.53 g/mol. Its IUPAC name is 10,12,23,25,36,38-hexatert-butyl-30-methyl-N,N,5,42-tetraphenyl-24-thia-8,15,21,27,33,40-hexaza-2,46-diborapentadecacyclo[25.22.2.12,16.13,7.128,32.133,41.09,14.021,50.022,26.034,39.047,51.015,55.020,54.045,52.046,53]pentapentaconta-1(50),3,5,7(55),9,11,13,16(54),17,19,22,25,28,30,32(53),34,36,38,41,43,45(52),47(51),48-tricosaen-18-amine.

Molecular Properties

• Compound Name: 10,12,23,25,36,38-hexatert-butyl-30-methyl-N,N,5,42-tetraphenyl-24-thia-8,15,21,27,33,40-hexaza-2,46-diborapentadecacyclo[25.22.2.12,16.13,7.128,32.133,41.09,14.021,50.022,26.034,39.047,51.015,55.020,54.045,52.046,53]pentapentaconta-1(50),3,5,7(55),9,11,13,16(54),17,19,22,25,28,30,32(53),34,36,38,41,43,45(52),47(51),48-tricosaen-18-amine
• PubChem CID: 174140653
• Molecular Formula: C95H93B2N7S
• Molecular Weight: 1386.53 g/mol
• Exact Mass: 1385.74
• IUPAC Name: 10,12,23,25,36,38-hexatert-butyl-30-methyl-N,N,5,42-tetraphenyl-24-thia-8,15,21,27,33,40-hexaza-2,46-diborapentadecacyclo[25.22.2.12,16.13,7.128,32.133,41.09,14.021,50.022,26.034,39.047,51.015,55.020,54.045,52.046,53]pentapentaconta-1(50),3,5,7(55),9,11,13,16(54),17,19,22,25,28,30,32(53),34,36,38,41,43,45(52),47(51),48-tricosaen-18-amine
• SMILES: Cc1cc2c3c(c1)N1c4c(ccc5c4N(c4cc(N(c6ccccc6)c6ccccc6)cc6c4B5c4cc(-c5ccccc5)cc5c4N6c4cc(C(C)(C)C)cc(C(C)(C)C)c4N5)c4c(C(C)(C)C)sc(C(C)(C)C)c41)B3c1ccc(-c3ccccc3)c3c1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1N3
• InChI: InChI=1S/C95H93B2N7S/c1-54-44-71-77-72(45-54)103-84-67(96(77)66-41-40-63(56-34-26-21-27-35-56)79-83(66)102(71)76-51-59(91(5,6)7)49-65(81(76)99-79)93(11,12)13)42-43-68-85(84)104(87-86(103)88(94(14,15)16)105-89(87)95(17,18)19)74-53-62(100(60-36-28-22-29-37-60)61-38-30-23-31-39-61)52-73-78(74)97(68)69-46-57(55-32-24-20-25-33-55)47-70-82(69)101(73)75-50-58(90(2,3)4)48-64(80(75)98-70)92(8,9)10/h20-53,98-99H,1-19H3
• InChIKey: KAHJDWFDYOTZIF-UHFFFAOYSA-N
• XLogP: 23.24
• TPSA: 40.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1386.53
LogP ≤ 5	23.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,12,23,25,36,38-hexatert-butyl-30-methyl-N,N,5,42-tetraphenyl-24-thia-8,15,21,27,33,40-hexaza-2,46-diborapentadecacyclo[25.22.2.12,16.13,7.128,32.133,41.09,14.021,50.022,26.034,39.047,51.015,55.020,54.045,52.046,53]pentapentaconta-1(50),3,5,7(55),9,11,13,16(54),17,19,22,25,28,30,32(53),34,36,38,41,43,45(52),47(51),48-tricosaen-18-amine?

The IUPAC name of 10,12,23,25,36,38-hexatert-butyl-30-methyl-N,N,5,42-tetraphenyl-24-thia-8,15,21,27,33,40-hexaza-2,46-diborapentadecacyclo[25.22.2.12,16.13,7.128,32.133,41.09,14.021,50.022,26.034,39.047,51.015,55.020,54.045,52.046,53]pentapentaconta-1(50),3,5,7(55),9,11,13,16(54),17,19,22,25,28,30,32(53),34,36,38,41,43,45(52),47(51),48-tricosaen-18-amine (CID 174140653) is 10,12,23,25,36,38-hexatert-butyl-30-methyl-N,N,5,42-tetraphenyl-24-thia-8,15,21,27,33,40-hexaza-2,46-diborapentadecacyclo[25.22.2.12,16.13,7.128,32.133,41.09,14.021,50.022,26.034,39.047,51.015,55.020,54.045,52.046,53]pentapentaconta-1(50),3,5,7(55),9,11,13,16(54),17,19,22,25,28,30,32(53),34,36,38,41,43,45(52),47(51),48-tricosaen-18-amine.

What is the SMILES notation for 10,12,23,25,36,38-hexatert-butyl-30-methyl-N,N,5,42-tetraphenyl-24-thia-8,15,21,27,33,40-hexaza-2,46-diborapentadecacyclo[25.22.2.12,16.13,7.128,32.133,41.09,14.021,50.022,26.034,39.047,51.015,55.020,54.045,52.046,53]pentapentaconta-1(50),3,5,7(55),9,11,13,16(54),17,19,22,25,28,30,32(53),34,36,38,41,43,45(52),47(51),48-tricosaen-18-amine?

The canonical SMILES for 10,12,23,25,36,38-hexatert-butyl-30-methyl-N,N,5,42-tetraphenyl-24-thia-8,15,21,27,33,40-hexaza-2,46-diborapentadecacyclo[25.22.2.12,16.13,7.128,32.133,41.09,14.021,50.022,26.034,39.047,51.015,55.020,54.045,52.046,53]pentapentaconta-1(50),3,5,7(55),9,11,13,16(54),17,19,22,25,28,30,32(53),34,36,38,41,43,45(52),47(51),48-tricosaen-18-amine is Cc1cc2c3c(c1)N1c4c(ccc5c4N(c4cc(N(c6ccccc6)c6ccccc6)cc6c4B5c4cc(-c5ccccc5)cc5c4N6c4cc(C(C)(C)C)cc(C(C)(C)C)c4N5)c4c(C(C)(C)C)sc(C(C)(C)C)c41)B3c1ccc(-c3ccccc3)c3c1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1N3.

What is the InChIKey of 10,12,23,25,36,38-hexatert-butyl-30-methyl-N,N,5,42-tetraphenyl-24-thia-8,15,21,27,33,40-hexaza-2,46-diborapentadecacyclo[25.22.2.12,16.13,7.128,32.133,41.09,14.021,50.022,26.034,39.047,51.015,55.020,54.045,52.046,53]pentapentaconta-1(50),3,5,7(55),9,11,13,16(54),17,19,22,25,28,30,32(53),34,36,38,41,43,45(52),47(51),48-tricosaen-18-amine?

The InChIKey is KAHJDWFDYOTZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H93B2N7S/c1-54-44-71-77-72(45-54)103-84-67(96(77)66-41-40-63(56-34-26-21-27-35-56)79-83(66)102(71)76-51-59(91(5,6)7)49-65(81(76)99-79)93(11,12)13)42-43-68-85(84)104(87-86(103)88(94(14,15)16)105-89(87)95(17,18)19)74-53-62(100(60-36-28-22-29-37-60)61-38-30-23-31-39-61)52-73-78(74)97(68)69-46-57(55-32-24-20-25-33-55)47-70-82(69)101(73)75-50-58(90(2,3)4)48-64(80(75)98-70)92(8,9)10/h20-53,98-99H,1-19H3.

What are the key properties of 10,12,23,25,36,38-hexatert-butyl-30-methyl-N,N,5,42-tetraphenyl-24-thia-8,15,21,27,33,40-hexaza-2,46-diborapentadecacyclo[25.22.2.12,16.13,7.128,32.133,41.09,14.021,50.022,26.034,39.047,51.015,55.020,54.045,52.046,53]pentapentaconta-1(50),3,5,7(55),9,11,13,16(54),17,19,22,25,28,30,32(53),34,36,38,41,43,45(52),47(51),48-tricosaen-18-amine?

10,12,23,25,36,38-hexatert-butyl-30-methyl-N,N,5,42-tetraphenyl-24-thia-8,15,21,27,33,40-hexaza-2,46-diborapentadecacyclo[25.22.2.12,16.13,7.128,32.133,41.09,14.021,50.022,26.034,39.047,51.015,55.020,54.045,52.046,53]pentapentaconta-1(50),3,5,7(55),9,11,13,16(54),17,19,22,25,28,30,32(53),34,36,38,41,43,45(52),47(51),48-tricosaen-18-amine has a molecular weight of 1386.53 g/mol, XLogP of 23.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10,12,23,25,36,38-hexatert-butyl-30-methyl-N,N,5,42-tetraphenyl-24-thia-8,15,21,27,33,40-hexaza-2,46-diborapentadecacyclo[25.22.2.12,16.13,7.128,32.133,41.09,14.021,50.022,26.034,39.047,51.015,55.020,54.045,52.046,53]pentapentaconta-1(50),3,5,7(55),9,11,13,16(54),17,19,22,25,28,30,32(53),34,36,38,41,43,45(52),47(51),48-tricosaen-18-amine is sourced from PubChem (CID 174140653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).