N,N,36-triphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine

C54H33BN4 — CID 170519866

About N,N,36-triphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine

N,N,36-triphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine (PubChem CID 170519866) has the molecular formula C54H33BN4 and a molecular weight of 748.70 g/mol. Its IUPAC name is N,N,36-triphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine.

Molecular Properties

• Compound Name: N,N,36-triphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine
• PubChem CID: 170519866
• Molecular Formula: C54H33BN4
• Molecular Weight: 748.70 g/mol
• Exact Mass: 748.28
• IUPAC Name: N,N,36-triphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6c(c52)B4c2cccc4c5ccccc5n-3c24)cc1
• InChI: InChI=1S/C54H33BN4/c1-4-17-34(18-5-1)56(35-19-6-2-7-20-35)37-31-48-50-49(32-37)59-47-30-15-12-25-40(47)43-33-42-39-24-11-13-28-45(39)57(36-21-8-3-9-22-36)53(42)51(54(43)59)55(50)44-27-16-26-41-38-23-10-14-29-46(38)58(48)52(41)44/h1-33H
• InChIKey: GYHKNDZCIADINZ-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 18.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.70
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,36-triphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine?

The IUPAC name of N,N,36-triphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine (CID 170519866) is N,N,36-triphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine.

What is the SMILES notation for N,N,36-triphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine?

The canonical SMILES for N,N,36-triphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6c(c52)B4c2cccc4c5ccccc5n-3c24)cc1.

What is the InChIKey of N,N,36-triphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine?

The InChIKey is GYHKNDZCIADINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33BN4/c1-4-17-34(18-5-1)56(35-19-6-2-7-20-35)37-31-48-50-49(32-37)59-47-30-15-12-25-40(47)43-33-42-39-24-11-13-28-45(39)57(36-21-8-3-9-22-36)53(42)51(54(43)59)55(50)44-27-16-26-41-38-23-10-14-29-46(38)58(48)52(41)44/h1-33H.

What are the key properties of N,N,36-triphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine?

N,N,36-triphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine has a molecular weight of 748.70 g/mol, XLogP of 11.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,36-triphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine is sourced from PubChem (CID 170519866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).