[2-(2-tert-butyl-N-[12,18,22,28-tetraphenyl-25-[2-(trimethylazaniumyl)-N-[2-(trimethylazaniumyl)phenyl]anilino]-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]anilino)phenyl]-trimethylazanium

C91H86B2N9+3 — CID 164786808

About [2-(2-tert-butyl-N-[12,18,22,28-tetraphenyl-25-[2-(trimethylazaniumyl)-N-[2-(trimethylazaniumyl)phenyl]anilino]-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]anilino)phenyl]-trimethylazanium

[2-(2-tert-butyl-N-[12,18,22,28-tetraphenyl-25-[2-(trimethylazaniumyl)-N-[2-(trimethylazaniumyl)phenyl]anilino]-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]anilino)phenyl]-trimethylazanium (PubChem CID 164786808) has the molecular formula C91H86B2N9+3 and a molecular weight of 1327.38 g/mol. Its IUPAC name is [2-(2-tert-butyl-N-[12,18,22,28-tetraphenyl-25-[2-(trimethylazaniumyl)-N-[2-(trimethylazaniumyl)phenyl]anilino]-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]anilino)phenyl]-trimethylazanium.

Molecular Properties

• Compound Name: [2-(2-tert-butyl-N-[12,18,22,28-tetraphenyl-25-[2-(trimethylazaniumyl)-N-[2-(trimethylazaniumyl)phenyl]anilino]-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]anilino)phenyl]-trimethylazanium
• PubChem CID: 164786808
• Molecular Formula: C91H86B2N9+3
• Molecular Weight: 1327.38 g/mol
• Exact Mass: 1326.72
• IUPAC Name: [2-(2-tert-butyl-N-[12,18,22,28-tetraphenyl-25-[2-(trimethylazaniumyl)-N-[2-(trimethylazaniumyl)phenyl]anilino]-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]anilino)phenyl]-trimethylazanium
• SMILES: CC(C)(C)c1ccccc1N(c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cc(N(c3ccccc3[N+](C)(C)C)c3ccccc3[N+](C)(C)C)cc(c21)N4c1ccccc1)c1ccccc1[N+](C)(C)C
• InChI: InChI=1S/C91H86B2N9/c1-91(2,3)69-45-25-28-48-74(69)98(77-51-31-34-54-86(77)100(4,5)6)67-57-82-89-84(58-67)96(65-41-21-15-22-42-65)80-62-81-73(61-72(80)92(89)70-46-26-29-49-75(70)94(82)63-37-17-13-18-38-63)93-71-47-27-30-50-76(71)95(64-39-19-14-20-40-64)83-59-68(60-85(90(83)93)97(81)66-43-23-16-24-44-66)99(78-52-32-35-55-87(78)101(7,8)9)79-53-33-36-56-88(79)102(10,11)12/h13-62H,1-12H3/q+3
• InChIKey: CWXBBTDQNLBKDO-UHFFFAOYSA-N
• XLogP: 18.68
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1327.38
LogP ≤ 5	18.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-tert-butyl-N-[12,18,22,28-tetraphenyl-25-[2-(trimethylazaniumyl)-N-[2-(trimethylazaniumyl)phenyl]anilino]-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]anilino)phenyl]-trimethylazanium?

The IUPAC name of [2-(2-tert-butyl-N-[12,18,22,28-tetraphenyl-25-[2-(trimethylazaniumyl)-N-[2-(trimethylazaniumyl)phenyl]anilino]-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]anilino)phenyl]-trimethylazanium (CID 164786808) is [2-(2-tert-butyl-N-[12,18,22,28-tetraphenyl-25-[2-(trimethylazaniumyl)-N-[2-(trimethylazaniumyl)phenyl]anilino]-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]anilino)phenyl]-trimethylazanium.

What is the SMILES notation for [2-(2-tert-butyl-N-[12,18,22,28-tetraphenyl-25-[2-(trimethylazaniumyl)-N-[2-(trimethylazaniumyl)phenyl]anilino]-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]anilino)phenyl]-trimethylazanium?

The canonical SMILES for [2-(2-tert-butyl-N-[12,18,22,28-tetraphenyl-25-[2-(trimethylazaniumyl)-N-[2-(trimethylazaniumyl)phenyl]anilino]-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]anilino)phenyl]-trimethylazanium is CC(C)(C)c1ccccc1N(c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cc(N(c3ccccc3[N+](C)(C)C)c3ccccc3[N+](C)(C)C)cc(c21)N4c1ccccc1)c1ccccc1[N+](C)(C)C.

What is the InChIKey of [2-(2-tert-butyl-N-[12,18,22,28-tetraphenyl-25-[2-(trimethylazaniumyl)-N-[2-(trimethylazaniumyl)phenyl]anilino]-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]anilino)phenyl]-trimethylazanium?

The InChIKey is CWXBBTDQNLBKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H86B2N9/c1-91(2,3)69-45-25-28-48-74(69)98(77-51-31-34-54-86(77)100(4,5)6)67-57-82-89-84(58-67)96(65-41-21-15-22-42-65)80-62-81-73(61-72(80)92(89)70-46-26-29-49-75(70)94(82)63-37-17-13-18-38-63)93-71-47-27-30-50-76(71)95(64-39-19-14-20-40-64)83-59-68(60-85(90(83)93)97(81)66-43-23-16-24-44-66)99(78-52-32-35-55-87(78)101(7,8)9)79-53-33-36-56-88(79)102(10,11)12/h13-62H,1-12H3/q+3.

What are the key properties of [2-(2-tert-butyl-N-[12,18,22,28-tetraphenyl-25-[2-(trimethylazaniumyl)-N-[2-(trimethylazaniumyl)phenyl]anilino]-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]anilino)phenyl]-trimethylazanium?

[2-(2-tert-butyl-N-[12,18,22,28-tetraphenyl-25-[2-(trimethylazaniumyl)-N-[2-(trimethylazaniumyl)phenyl]anilino]-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]anilino)phenyl]-trimethylazanium has a molecular weight of 1327.38 g/mol, XLogP of 18.68, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-tert-butyl-N-[12,18,22,28-tetraphenyl-25-[2-(trimethylazaniumyl)-N-[2-(trimethylazaniumyl)phenyl]anilino]-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]anilino)phenyl]-trimethylazanium is sourced from PubChem (CID 164786808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).