N-methyl-N-phenyl-12-(8-phenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23,25,27-tetradecaen-4-yl)-13-aza-12-borahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-10-amine

C63H40B2N4 — CID 169287432

About N-methyl-N-phenyl-12-(8-phenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23,25,27-tetradecaen-4-yl)-13-aza-12-borahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-10-amine

N-methyl-N-phenyl-12-(8-phenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23,25,27-tetradecaen-4-yl)-13-aza-12-borahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-10-amine (PubChem CID 169287432) has the molecular formula C63H40B2N4 and a molecular weight of 874.67 g/mol. Its IUPAC name is N-methyl-N-phenyl-12-(8-phenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23,25,27-tetradecaen-4-yl)-13-aza-12-borahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-10-amine.

Molecular Properties

• Compound Name: N-methyl-N-phenyl-12-(8-phenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23,25,27-tetradecaen-4-yl)-13-aza-12-borahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-10-amine
• PubChem CID: 169287432
• Molecular Formula: C63H40B2N4
• Molecular Weight: 874.67 g/mol
• Exact Mass: 874.34
• IUPAC Name: N-methyl-N-phenyl-12-(8-phenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23,25,27-tetradecaen-4-yl)-13-aza-12-borahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-10-amine
• SMILES: CN(c1ccccc1)c1c2c(cc3ccccc13)-c1cccc3c4ccccc4n(c13)B2c1ccc2c(c1)B1c3c(cc4ccccc4c3N2c2ccccc2)-c2cccc3c4ccccc4n1c23
• InChI: InChI=1S/C63H40B2N4/c1-66(42-20-4-2-5-21-42)62-44-24-10-8-18-39(44)36-52-50-30-16-28-48-46-26-12-14-32-55(46)68(60(48)50)64(58(52)62)41-34-35-57-54(38-41)65-59-53(51-31-17-29-49-47-27-13-15-33-56(47)69(65)61(49)51)37-40-19-9-11-25-45(40)63(59)67(57)43-22-6-3-7-23-43/h2-38H,1H3
• InChIKey: UZPMHOZJOMHMAT-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.67
LogP ≤ 5	13.03
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-12-(8-phenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23,25,27-tetradecaen-4-yl)-13-aza-12-borahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-10-amine?

The IUPAC name of N-methyl-N-phenyl-12-(8-phenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23,25,27-tetradecaen-4-yl)-13-aza-12-borahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-10-amine (CID 169287432) is N-methyl-N-phenyl-12-(8-phenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23,25,27-tetradecaen-4-yl)-13-aza-12-borahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-10-amine.

What is the SMILES notation for N-methyl-N-phenyl-12-(8-phenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23,25,27-tetradecaen-4-yl)-13-aza-12-borahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-10-amine?

The canonical SMILES for N-methyl-N-phenyl-12-(8-phenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23,25,27-tetradecaen-4-yl)-13-aza-12-borahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-10-amine is CN(c1ccccc1)c1c2c(cc3ccccc13)-c1cccc3c4ccccc4n(c13)B2c1ccc2c(c1)B1c3c(cc4ccccc4c3N2c2ccccc2)-c2cccc3c4ccccc4n1c23.

What is the InChIKey of N-methyl-N-phenyl-12-(8-phenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23,25,27-tetradecaen-4-yl)-13-aza-12-borahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-10-amine?

The InChIKey is UZPMHOZJOMHMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40B2N4/c1-66(42-20-4-2-5-21-42)62-44-24-10-8-18-39(44)36-52-50-30-16-28-48-46-26-12-14-32-55(46)68(60(48)50)64(58(52)62)41-34-35-57-54(38-41)65-59-53(51-31-17-29-49-47-27-13-15-33-56(47)69(65)61(49)51)37-40-19-9-11-25-45(40)63(59)67(57)43-22-6-3-7-23-43/h2-38H,1H3.

What are the key properties of N-methyl-N-phenyl-12-(8-phenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23,25,27-tetradecaen-4-yl)-13-aza-12-borahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-10-amine?

N-methyl-N-phenyl-12-(8-phenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23,25,27-tetradecaen-4-yl)-13-aza-12-borahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-10-amine has a molecular weight of 874.67 g/mol, XLogP of 13.03, 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-12-(8-phenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23,25,27-tetradecaen-4-yl)-13-aza-12-borahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-10-amine is sourced from PubChem (CID 169287432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).