18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-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-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C96H66B2N6 — CID 164732946

About 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-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-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-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-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164732946) has the molecular formula C96H66B2N6 and a molecular weight of 1325.25 g/mol. Its IUPAC name is 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-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-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-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-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164732946
• Molecular Formula: C96H66B2N6
• Molecular Weight: 1325.25 g/mol
• Exact Mass: 1324.55
• IUPAC Name: 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-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-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2c(-c3ccccc3)cccc2-c2ccccc2)cc1
• InChI: InChI=1S/C96H66B2N6/c1-10-35-67(36-11-1)78-53-28-31-58-85(78)100(72-45-20-6-21-46-72)77-63-91-94-92(64-77)103(75-51-26-9-27-52-75)88-66-89-84(65-83(88)97(94)81-56-29-32-59-86(81)102(91)74-49-24-8-25-50-74)98-82-57-30-33-60-87(82)101(73-47-22-7-23-48-73)90-61-76(99(70-41-16-4-17-42-70)71-43-18-5-19-44-71)62-93(95(90)98)104(89)96-79(68-37-12-2-13-38-68)54-34-55-80(96)69-39-14-3-15-40-69/h1-66H
• InChIKey: MIPDKEQCJHXHOT-UHFFFAOYSA-N
• XLogP: 21.79
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1325.25
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-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-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-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-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164732946) is 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-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-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-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-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-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-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.

What is the InChIKey of 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-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-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is MIPDKEQCJHXHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H66B2N6/c1-10-35-67(36-11-1)78-53-28-31-58-85(78)100(72-45-20-6-21-46-72)77-63-91-94-92(64-77)103(75-51-26-9-27-52-75)88-66-89-84(65-83(88)97(94)81-56-29-32-59-86(81)102(91)74-49-24-8-25-50-74)98-82-57-30-33-60-87(82)101(73-47-22-7-23-48-73)90-61-76(99(70-41-16-4-17-42-70)71-43-18-5-19-44-71)62-93(95(90)98)104(89)96-79(68-37-12-2-13-38-68)54-34-55-80(96)69-39-14-3-15-40-69/h1-66H.

What are the key properties of 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-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-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-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-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1325.25 g/mol, XLogP of 21.79, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-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-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164732946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).