30,31,32,33-tetradeuterio-25-N,25-N,28-tris(2,3,4,5,6-pentadeuteriophenyl)-22-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-15-N,15-N,12,18-tetraphenyl-12,14,18,22,28-pentaza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine

C78H55B2N7 — CID 169021207

About 30,31,32,33-tetradeuterio-25-N,25-N,28-tris(2,3,4,5,6-pentadeuteriophenyl)-22-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-15-N,15-N,12,18-tetraphenyl-12,14,18,22,28-pentaza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine

30,31,32,33-tetradeuterio-25-N,25-N,28-tris(2,3,4,5,6-pentadeuteriophenyl)-22-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-15-N,15-N,12,18-tetraphenyl-12,14,18,22,28-pentaza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine (PubChem CID 169021207) has the molecular formula C78H55B2N7 and a molecular weight of 1136.12 g/mol. Its IUPAC name is 30,31,32,33-tetradeuterio-25-N,25-N,28-tris(2,3,4,5,6-pentadeuteriophenyl)-22-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-15-N,15-N,12,18-tetraphenyl-12,14,18,22,28-pentaza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 30,31,32,33-tetradeuterio-25-N,25-N,28-tris(2,3,4,5,6-pentadeuteriophenyl)-22-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-15-N,15-N,12,18-tetraphenyl-12,14,18,22,28-pentaza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 169021207
• Molecular Formula: C78H55B2N7
• Molecular Weight: 1136.12 g/mol
• Exact Mass: 1135.62
• IUPAC Name: 30,31,32,33-tetradeuterio-25-N,25-N,28-tris(2,3,4,5,6-pentadeuteriophenyl)-22-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-15-N,15-N,12,18-tetraphenyl-12,14,18,22,28-pentaza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine
• SMILES: [2H]c1c([2H])c([2H])c(CN2c3cc4c(cc3B3c5c2cc(N(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])cc5N(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c23)B2c3ccccc3N(c3ccccc3)c3nc(N(c5ccccc5)c5ccccc5)cc(c32)N4c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C78H55B2N7/c1-9-29-55(30-10-1)54-82-70-52-71-67(51-66(70)79-64-45-25-27-47-68(64)85(60-39-19-6-20-40-60)73-50-63(49-72(82)76(73)79)83(56-31-11-2-12-32-56)57-33-13-3-14-34-57)80-65-46-26-28-48-69(65)87(62-43-23-8-24-44-62)78-77(80)74(86(71)61-41-21-7-22-42-61)53-75(81-78)84(58-35-15-4-16-36-58)59-37-17-5-18-38-59/h1-53H,54H2/i1D,2D,3D,6D,9D,10D,11D,12D,13D,14D,19D,20D,25D,27D,29D,30D,31D,32D,33D,34D,39D,40D,45D,47D
• InChIKey: BWQQUFOPTMXKBD-DHNOPLRKSA-N
• XLogP: 16.05
• TPSA: 32.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.12
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30,31,32,33-tetradeuterio-25-N,25-N,28-tris(2,3,4,5,6-pentadeuteriophenyl)-22-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-15-N,15-N,12,18-tetraphenyl-12,14,18,22,28-pentaza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 30,31,32,33-tetradeuterio-25-N,25-N,28-tris(2,3,4,5,6-pentadeuteriophenyl)-22-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-15-N,15-N,12,18-tetraphenyl-12,14,18,22,28-pentaza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine (CID 169021207) is 30,31,32,33-tetradeuterio-25-N,25-N,28-tris(2,3,4,5,6-pentadeuteriophenyl)-22-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-15-N,15-N,12,18-tetraphenyl-12,14,18,22,28-pentaza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 30,31,32,33-tetradeuterio-25-N,25-N,28-tris(2,3,4,5,6-pentadeuteriophenyl)-22-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-15-N,15-N,12,18-tetraphenyl-12,14,18,22,28-pentaza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 30,31,32,33-tetradeuterio-25-N,25-N,28-tris(2,3,4,5,6-pentadeuteriophenyl)-22-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-15-N,15-N,12,18-tetraphenyl-12,14,18,22,28-pentaza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine is [2H]c1c([2H])c([2H])c(CN2c3cc4c(cc3B3c5c2cc(N(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])cc5N(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c23)B2c3ccccc3N(c3ccccc3)c3nc(N(c5ccccc5)c5ccccc5)cc(c32)N4c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 30,31,32,33-tetradeuterio-25-N,25-N,28-tris(2,3,4,5,6-pentadeuteriophenyl)-22-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-15-N,15-N,12,18-tetraphenyl-12,14,18,22,28-pentaza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The InChIKey is BWQQUFOPTMXKBD-DHNOPLRKSA-N. The full InChI is InChI=1S/C78H55B2N7/c1-9-29-55(30-10-1)54-82-70-52-71-67(51-66(70)79-64-45-25-27-47-68(64)85(60-39-19-6-20-40-60)73-50-63(49-72(82)76(73)79)83(56-31-11-2-12-32-56)57-33-13-3-14-34-57)80-65-46-26-28-48-69(65)87(62-43-23-8-24-44-62)78-77(80)74(86(71)61-41-21-7-22-42-61)53-75(81-78)84(58-35-15-4-16-36-58)59-37-17-5-18-38-59/h1-53H,54H2/i1D,2D,3D,6D,9D,10D,11D,12D,13D,14D,19D,20D,25D,27D,29D,30D,31D,32D,33D,34D,39D,40D,45D,47D.

What are the key properties of 30,31,32,33-tetradeuterio-25-N,25-N,28-tris(2,3,4,5,6-pentadeuteriophenyl)-22-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-15-N,15-N,12,18-tetraphenyl-12,14,18,22,28-pentaza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine?

30,31,32,33-tetradeuterio-25-N,25-N,28-tris(2,3,4,5,6-pentadeuteriophenyl)-22-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-15-N,15-N,12,18-tetraphenyl-12,14,18,22,28-pentaza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1136.12 g/mol, XLogP of 16.05, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 30,31,32,33-tetradeuterio-25-N,25-N,28-tris(2,3,4,5,6-pentadeuteriophenyl)-22-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-15-N,15-N,12,18-tetraphenyl-12,14,18,22,28-pentaza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 169021207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).