N-methyl-N-phenyl-19-(19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-yl)-1-aza-19-borapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-17-amine

C55H36B2N4 — CID 169287446

About N-methyl-N-phenyl-19-(19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-yl)-1-aza-19-borapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-17-amine

N-methyl-N-phenyl-19-(19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-yl)-1-aza-19-borapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-17-amine (PubChem CID 169287446) has the molecular formula C55H36B2N4 and a molecular weight of 774.55 g/mol. Its IUPAC name is N-methyl-N-phenyl-19-(19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-yl)-1-aza-19-borapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-17-amine.

Molecular Properties

• Compound Name: N-methyl-N-phenyl-19-(19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-yl)-1-aza-19-borapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-17-amine
• PubChem CID: 169287446
• Molecular Formula: C55H36B2N4
• Molecular Weight: 774.55 g/mol
• Exact Mass: 774.31
• IUPAC Name: N-methyl-N-phenyl-19-(19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-yl)-1-aza-19-borapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-17-amine
• SMILES: CN(c1ccccc1)c1cccc2c1B(c1ccc3c(c1)B1c4c(cccc4N3c3ccccc3)-c3cccc4c5ccccc5n1c34)n1c3ccccc3c3cccc-2c31
• InChI: InChI=1S/C55H36B2N4/c1-58(36-16-4-2-5-17-36)50-30-14-22-40-44-26-12-24-42-38-20-8-10-28-47(38)60(54(42)44)56(52(40)50)35-32-33-49-46(34-35)57-53-41(23-15-31-51(53)59(49)37-18-6-3-7-19-37)45-27-13-25-43-39-21-9-11-29-48(39)61(57)55(43)45/h2-34H,1H3
• InChIKey: GKRCVTSVVNTONS-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.55
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-phenyl-19-(19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-yl)-1-aza-19-borapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-17-amine?

The IUPAC name of N-methyl-N-phenyl-19-(19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-yl)-1-aza-19-borapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-17-amine (CID 169287446) is N-methyl-N-phenyl-19-(19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-yl)-1-aza-19-borapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-17-amine.

What is the SMILES notation for N-methyl-N-phenyl-19-(19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-yl)-1-aza-19-borapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-17-amine?

The canonical SMILES for N-methyl-N-phenyl-19-(19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-yl)-1-aza-19-borapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-17-amine is CN(c1ccccc1)c1cccc2c1B(c1ccc3c(c1)B1c4c(cccc4N3c3ccccc3)-c3cccc4c5ccccc5n1c34)n1c3ccccc3c3cccc-2c31.

What is the InChIKey of N-methyl-N-phenyl-19-(19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-yl)-1-aza-19-borapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-17-amine?

The InChIKey is GKRCVTSVVNTONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36B2N4/c1-58(36-16-4-2-5-17-36)50-30-14-22-40-44-26-12-24-42-38-20-8-10-28-47(38)60(54(42)44)56(52(40)50)35-32-33-49-46(34-35)57-53-41(23-15-31-51(53)59(49)37-18-6-3-7-19-37)45-27-13-25-43-39-21-9-11-29-48(39)61(57)55(43)45/h2-34H,1H3.

What are the key properties of N-methyl-N-phenyl-19-(19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-yl)-1-aza-19-borapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-17-amine?

N-methyl-N-phenyl-19-(19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-yl)-1-aza-19-borapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-17-amine has a molecular weight of 774.55 g/mol, XLogP of 10.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-phenyl-19-(19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-yl)-1-aza-19-borapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-17-amine is sourced from PubChem (CID 169287446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).