20-methyl-14-N,14-N,28-N,28-N-tetrakis(4-methylphenyl)-3,11,17-trioxa-20-aza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4,6,8,12,14,16(31),18,21,23,25,27,29-tridecaene-14,28-diamine

C55H42BN3O3 — CID 171449085

About 20-methyl-14-N,14-N,28-N,28-N-tetrakis(4-methylphenyl)-3,11,17-trioxa-20-aza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4,6,8,12,14,16(31),18,21,23,25,27,29-tridecaene-14,28-diamine

20-methyl-14-N,14-N,28-N,28-N-tetrakis(4-methylphenyl)-3,11,17-trioxa-20-aza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4,6,8,12,14,16(31),18,21,23,25,27,29-tridecaene-14,28-diamine (PubChem CID 171449085) has the molecular formula C55H42BN3O3 and a molecular weight of 803.77 g/mol. Its IUPAC name is 20-methyl-14-N,14-N,28-N,28-N-tetrakis(4-methylphenyl)-3,11,17-trioxa-20-aza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4,6,8,12,14,16(31),18,21,23,25,27,29-tridecaene-14,28-diamine.

Molecular Properties

• Compound Name: 20-methyl-14-N,14-N,28-N,28-N-tetrakis(4-methylphenyl)-3,11,17-trioxa-20-aza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4,6,8,12,14,16(31),18,21,23,25,27,29-tridecaene-14,28-diamine
• PubChem CID: 171449085
• Molecular Formula: C55H42BN3O3
• Molecular Weight: 803.77 g/mol
• Exact Mass: 803.33
• IUPAC Name: 20-methyl-14-N,14-N,28-N,28-N-tetrakis(4-methylphenyl)-3,11,17-trioxa-20-aza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4,6,8,12,14,16(31),18,21,23,25,27,29-tridecaene-14,28-diamine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)Oc2c(cc(N(c5ccc(C)cc5)c5ccc(C)cc5)c5c6ccccc6n(C)c25)B4c2oc4ccccc4c2O3)cc1
• InChI: InChI=1S/C55H42BN3O3/c1-33-14-22-37(23-15-33)58(38-24-16-34(2)17-25-38)41-30-48-51-49(31-41)61-54-44(56(51)55-53(60-48)43-11-7-9-13-47(43)62-55)32-46(50-42-10-6-8-12-45(42)57(5)52(50)54)59(39-26-18-35(3)19-27-39)40-28-20-36(4)21-29-40/h6-32H,1-5H3
• InChIKey: SNCIMLTZXGCABC-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 43.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.77
LogP ≤ 5	12.98
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 20-methyl-14-N,14-N,28-N,28-N-tetrakis(4-methylphenyl)-3,11,17-trioxa-20-aza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4,6,8,12,14,16(31),18,21,23,25,27,29-tridecaene-14,28-diamine?

The IUPAC name of 20-methyl-14-N,14-N,28-N,28-N-tetrakis(4-methylphenyl)-3,11,17-trioxa-20-aza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4,6,8,12,14,16(31),18,21,23,25,27,29-tridecaene-14,28-diamine (CID 171449085) is 20-methyl-14-N,14-N,28-N,28-N-tetrakis(4-methylphenyl)-3,11,17-trioxa-20-aza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4,6,8,12,14,16(31),18,21,23,25,27,29-tridecaene-14,28-diamine.

What is the SMILES notation for 20-methyl-14-N,14-N,28-N,28-N-tetrakis(4-methylphenyl)-3,11,17-trioxa-20-aza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4,6,8,12,14,16(31),18,21,23,25,27,29-tridecaene-14,28-diamine?

The canonical SMILES for 20-methyl-14-N,14-N,28-N,28-N-tetrakis(4-methylphenyl)-3,11,17-trioxa-20-aza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4,6,8,12,14,16(31),18,21,23,25,27,29-tridecaene-14,28-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)Oc2c(cc(N(c5ccc(C)cc5)c5ccc(C)cc5)c5c6ccccc6n(C)c25)B4c2oc4ccccc4c2O3)cc1.

What is the InChIKey of 20-methyl-14-N,14-N,28-N,28-N-tetrakis(4-methylphenyl)-3,11,17-trioxa-20-aza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4,6,8,12,14,16(31),18,21,23,25,27,29-tridecaene-14,28-diamine?

The InChIKey is SNCIMLTZXGCABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42BN3O3/c1-33-14-22-37(23-15-33)58(38-24-16-34(2)17-25-38)41-30-48-51-49(31-41)61-54-44(56(51)55-53(60-48)43-11-7-9-13-47(43)62-55)32-46(50-42-10-6-8-12-45(42)57(5)52(50)54)59(39-26-18-35(3)19-27-39)40-28-20-36(4)21-29-40/h6-32H,1-5H3.

What are the key properties of 20-methyl-14-N,14-N,28-N,28-N-tetrakis(4-methylphenyl)-3,11,17-trioxa-20-aza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4,6,8,12,14,16(31),18,21,23,25,27,29-tridecaene-14,28-diamine?

20-methyl-14-N,14-N,28-N,28-N-tetrakis(4-methylphenyl)-3,11,17-trioxa-20-aza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4,6,8,12,14,16(31),18,21,23,25,27,29-tridecaene-14,28-diamine has a molecular weight of 803.77 g/mol, XLogP of 12.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 20-methyl-14-N,14-N,28-N,28-N-tetrakis(4-methylphenyl)-3,11,17-trioxa-20-aza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4,6,8,12,14,16(31),18,21,23,25,27,29-tridecaene-14,28-diamine is sourced from PubChem (CID 171449085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).