25,31-bis(2,6-dimethylphenyl)-28-[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-22-(2,6-diphenylphenyl)-12,18-diphenyl-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(34),30,32-pentadecaen-15-amine

C118H93B2N5 — CID 168725285

About 25,31-bis(2,6-dimethylphenyl)-28-[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-22-(2,6-diphenylphenyl)-12,18-diphenyl-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(34),30,32-pentadecaen-15-amine

25,31-bis(2,6-dimethylphenyl)-28-[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-22-(2,6-diphenylphenyl)-12,18-diphenyl-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(34),30,32-pentadecaen-15-amine (PubChem CID 168725285) has the molecular formula C118H93B2N5 and a molecular weight of 1602.70 g/mol. Its IUPAC name is 25,31-bis(2,6-dimethylphenyl)-28-[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-22-(2,6-diphenylphenyl)-12,18-diphenyl-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(34),30,32-pentadecaen-15-amine.

Molecular Properties

• Compound Name: 25,31-bis(2,6-dimethylphenyl)-28-[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-22-(2,6-diphenylphenyl)-12,18-diphenyl-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(34),30,32-pentadecaen-15-amine
• PubChem CID: 168725285
• Molecular Formula: C118H93B2N5
• Molecular Weight: 1602.70 g/mol
• Exact Mass: 1601.76
• IUPAC Name: 25,31-bis(2,6-dimethylphenyl)-28-[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-22-(2,6-diphenylphenyl)-12,18-diphenyl-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(34),30,32-pentadecaen-15-amine
• SMILES: Cc1cccc(C)c1-c1ccc(N(c2ccc(-c3c(C)cccc3C)cc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)B2c3ccc(-c4c(C)cccc4C)cc3N(c3cccc(-c4c(C)cccc4C)c3)c3cc(-c4c(C)cccc4C)cc(c32)N5c2c(-c3ccccc3)cccc2-c2ccccc2)cc1
• InChI: InChI=1S/C118H93B2N5/c1-74-32-25-33-75(2)111(74)86-56-61-93(62-57-86)121(94-63-58-87(59-64-94)112-76(3)34-26-35-77(112)4)96-70-109-117-110(71-96)123(92-49-21-14-22-50-92)105-73-106-102(72-101(105)119(117)99-54-23-24-55-103(99)122(109)91-47-19-13-20-48-91)120-100-65-60-89(114-80(7)38-28-39-81(114)8)67-104(100)124(95-51-30-46-88(66-95)113-78(5)36-27-37-79(113)6)107-68-90(115-82(9)40-29-41-83(115)10)69-108(116(107)120)125(106)118-97(84-42-15-11-16-43-84)52-31-53-98(118)85-44-17-12-18-45-85/h11-73H,1-10H3
• InChIKey: ZUIQOFKCVMTDRQ-UHFFFAOYSA-N
• XLogP: 28.07
• TPSA: 16.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1602.70
LogP ≤ 5	28.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25,31-bis(2,6-dimethylphenyl)-28-[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-22-(2,6-diphenylphenyl)-12,18-diphenyl-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(34),30,32-pentadecaen-15-amine?

The IUPAC name of 25,31-bis(2,6-dimethylphenyl)-28-[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-22-(2,6-diphenylphenyl)-12,18-diphenyl-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(34),30,32-pentadecaen-15-amine (CID 168725285) is 25,31-bis(2,6-dimethylphenyl)-28-[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-22-(2,6-diphenylphenyl)-12,18-diphenyl-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(34),30,32-pentadecaen-15-amine.

What is the SMILES notation for 25,31-bis(2,6-dimethylphenyl)-28-[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-22-(2,6-diphenylphenyl)-12,18-diphenyl-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(34),30,32-pentadecaen-15-amine?

The canonical SMILES for 25,31-bis(2,6-dimethylphenyl)-28-[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-22-(2,6-diphenylphenyl)-12,18-diphenyl-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(34),30,32-pentadecaen-15-amine is Cc1cccc(C)c1-c1ccc(N(c2ccc(-c3c(C)cccc3C)cc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)B2c3ccc(-c4c(C)cccc4C)cc3N(c3cccc(-c4c(C)cccc4C)c3)c3cc(-c4c(C)cccc4C)cc(c32)N5c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.

What is the InChIKey of 25,31-bis(2,6-dimethylphenyl)-28-[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-22-(2,6-diphenylphenyl)-12,18-diphenyl-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(34),30,32-pentadecaen-15-amine?

The InChIKey is ZUIQOFKCVMTDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H93B2N5/c1-74-32-25-33-75(2)111(74)86-56-61-93(62-57-86)121(94-63-58-87(59-64-94)112-76(3)34-26-35-77(112)4)96-70-109-117-110(71-96)123(92-49-21-14-22-50-92)105-73-106-102(72-101(105)119(117)99-54-23-24-55-103(99)122(109)91-47-19-13-20-48-91)120-100-65-60-89(114-80(7)38-28-39-81(114)8)67-104(100)124(95-51-30-46-88(66-95)113-78(5)36-27-37-79(113)6)107-68-90(115-82(9)40-29-41-83(115)10)69-108(116(107)120)125(106)118-97(84-42-15-11-16-43-84)52-31-53-98(118)85-44-17-12-18-45-85/h11-73H,1-10H3.

What are the key properties of 25,31-bis(2,6-dimethylphenyl)-28-[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-22-(2,6-diphenylphenyl)-12,18-diphenyl-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(34),30,32-pentadecaen-15-amine?

25,31-bis(2,6-dimethylphenyl)-28-[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-22-(2,6-diphenylphenyl)-12,18-diphenyl-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(34),30,32-pentadecaen-15-amine has a molecular weight of 1602.70 g/mol, XLogP of 28.07, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25,31-bis(2,6-dimethylphenyl)-28-[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-22-(2,6-diphenylphenyl)-12,18-diphenyl-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(34),30,32-pentadecaen-15-amine is sourced from PubChem (CID 168725285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).