12-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-28-(2-phenylphenyl)-18,22-dioxa-12,28-diaza-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

C84H56B2N4O2 — CID 164733067

About 12-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-28-(2-phenylphenyl)-18,22-dioxa-12,28-diaza-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

12-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-28-(2-phenylphenyl)-18,22-dioxa-12,28-diaza-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 164733067) has the molecular formula C84H56B2N4O2 and a molecular weight of 1175.02 g/mol. Its IUPAC name is 12-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-28-(2-phenylphenyl)-18,22-dioxa-12,28-diaza-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: 12-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-28-(2-phenylphenyl)-18,22-dioxa-12,28-diaza-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: 164733067
• Molecular Formula: C84H56B2N4O2
• Molecular Weight: 1175.02 g/mol
• Exact Mass: 1174.46
• IUPAC Name: 12-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-28-(2-phenylphenyl)-18,22-dioxa-12,28-diaza-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(-c2ccccc2N2c3ccccc3B3c4cc5c(cc4Oc4cc(N(c6ccccc6)c6ccccc6)cc2c43)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B5c2ccccc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc1
• InChI: InChI=1S/C84H56B2N4O2/c1-8-29-57(30-9-1)66-43-22-25-48-73(66)89-74-49-26-23-46-69(74)85-71-55-72-79(56-78(71)91-80-53-64(51-76(89)82(80)85)87(60-35-14-4-15-36-60)61-37-16-5-17-38-61)92-81-54-65(88(62-39-18-6-19-40-62)63-41-20-7-21-42-63)52-77-83(81)86(72)70-47-24-27-50-75(70)90(77)84-67(58-31-10-2-11-32-58)44-28-45-68(84)59-33-12-3-13-34-59/h1-56H
• InChIKey: YTLMYTQXVKUAAL-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 31.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.02
LogP ≤ 5	18.44
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 12-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-28-(2-phenylphenyl)-18,22-dioxa-12,28-diaza-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 12-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-28-(2-phenylphenyl)-18,22-dioxa-12,28-diaza-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 164733067) is 12-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-28-(2-phenylphenyl)-18,22-dioxa-12,28-diaza-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 12-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-28-(2-phenylphenyl)-18,22-dioxa-12,28-diaza-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 12-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-28-(2-phenylphenyl)-18,22-dioxa-12,28-diaza-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(-c2ccccc2N2c3ccccc3B3c4cc5c(cc4Oc4cc(N(c6ccccc6)c6ccccc6)cc2c43)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B5c2ccccc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.

What is the InChIKey of 12-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-28-(2-phenylphenyl)-18,22-dioxa-12,28-diaza-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 YTLMYTQXVKUAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56B2N4O2/c1-8-29-57(30-9-1)66-43-22-25-48-73(66)89-74-49-26-23-46-69(74)85-71-55-72-79(56-78(71)91-80-53-64(51-76(89)82(80)85)87(60-35-14-4-15-36-60)61-37-16-5-17-38-61)92-81-54-65(88(62-39-18-6-19-40-62)63-41-20-7-21-42-63)52-77-83(81)86(72)70-47-24-27-50-75(70)90(77)84-67(58-31-10-2-11-32-58)44-28-45-68(84)59-33-12-3-13-34-59/h1-56H.

What are the key properties of 12-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-28-(2-phenylphenyl)-18,22-dioxa-12,28-diaza-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?

12-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-28-(2-phenylphenyl)-18,22-dioxa-12,28-diaza-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 1175.02 g/mol, XLogP of 18.44, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-28-(2-phenylphenyl)-18,22-dioxa-12,28-diaza-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 164733067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).