14-N,14-N,28-N,28-N,11-pentakis(4-methylphenyl)-3,17,20-trioxa-11-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(31),13,15,18,21,23,25,27,29-tridecaene-14,28-diamine

C61H46BN3O3 — CID 171449046

About 14-N,14-N,28-N,28-N,11-pentakis(4-methylphenyl)-3,17,20-trioxa-11-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(31),13,15,18,21,23,25,27,29-tridecaene-14,28-diamine

14-N,14-N,28-N,28-N,11-pentakis(4-methylphenyl)-3,17,20-trioxa-11-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(31),13,15,18,21,23,25,27,29-tridecaene-14,28-diamine (PubChem CID 171449046) has the molecular formula C61H46BN3O3 and a molecular weight of 879.87 g/mol. Its IUPAC name is 14-N,14-N,28-N,28-N,11-pentakis(4-methylphenyl)-3,17,20-trioxa-11-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(31),13,15,18,21,23,25,27,29-tridecaene-14,28-diamine.

Molecular Properties

• Compound Name: 14-N,14-N,28-N,28-N,11-pentakis(4-methylphenyl)-3,17,20-trioxa-11-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(31),13,15,18,21,23,25,27,29-tridecaene-14,28-diamine
• PubChem CID: 171449046
• Molecular Formula: C61H46BN3O3
• Molecular Weight: 879.87 g/mol
• Exact Mass: 879.36
• IUPAC Name: 14-N,14-N,28-N,28-N,11-pentakis(4-methylphenyl)-3,17,20-trioxa-11-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(31),13,15,18,21,23,25,27,29-tridecaene-14,28-diamine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccc(C)cc2)c2c(oc5ccccc25)B4c2cc(N(c4ccc(C)cc4)c4ccc(C)cc4)c4c(oc5ccccc54)c2O3)cc1
• InChI: InChI=1S/C61H46BN3O3/c1-37-14-24-42(25-15-37)63(43-26-16-38(2)17-27-43)47-34-52-57-55(35-47)67-59-50(62(57)61-58(49-11-7-9-13-54(49)68-61)65(52)46-32-22-41(5)23-33-46)36-51(56-48-10-6-8-12-53(48)66-60(56)59)64(44-28-18-39(3)19-29-44)45-30-20-40(4)21-31-45/h6-36H,1-5H3
• InChIKey: KIOLDPYZXOWOQI-UHFFFAOYSA-N
• XLogP: 15.22
• TPSA: 45.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.87
LogP ≤ 5	15.22
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 14-N,14-N,28-N,28-N,11-pentakis(4-methylphenyl)-3,17,20-trioxa-11-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(31),13,15,18,21,23,25,27,29-tridecaene-14,28-diamine?

The IUPAC name of 14-N,14-N,28-N,28-N,11-pentakis(4-methylphenyl)-3,17,20-trioxa-11-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(31),13,15,18,21,23,25,27,29-tridecaene-14,28-diamine (CID 171449046) is 14-N,14-N,28-N,28-N,11-pentakis(4-methylphenyl)-3,17,20-trioxa-11-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(31),13,15,18,21,23,25,27,29-tridecaene-14,28-diamine.

What is the SMILES notation for 14-N,14-N,28-N,28-N,11-pentakis(4-methylphenyl)-3,17,20-trioxa-11-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(31),13,15,18,21,23,25,27,29-tridecaene-14,28-diamine?

The canonical SMILES for 14-N,14-N,28-N,28-N,11-pentakis(4-methylphenyl)-3,17,20-trioxa-11-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(31),13,15,18,21,23,25,27,29-tridecaene-14,28-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccc(C)cc2)c2c(oc5ccccc25)B4c2cc(N(c4ccc(C)cc4)c4ccc(C)cc4)c4c(oc5ccccc54)c2O3)cc1.

What is the InChIKey of 14-N,14-N,28-N,28-N,11-pentakis(4-methylphenyl)-3,17,20-trioxa-11-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(31),13,15,18,21,23,25,27,29-tridecaene-14,28-diamine?

The InChIKey is KIOLDPYZXOWOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46BN3O3/c1-37-14-24-42(25-15-37)63(43-26-16-38(2)17-27-43)47-34-52-57-55(35-47)67-59-50(62(57)61-58(49-11-7-9-13-54(49)68-61)65(52)46-32-22-41(5)23-33-46)36-51(56-48-10-6-8-12-53(48)66-60(56)59)64(44-28-18-39(3)19-29-44)45-30-20-40(4)21-31-45/h6-36H,1-5H3.

What are the key properties of 14-N,14-N,28-N,28-N,11-pentakis(4-methylphenyl)-3,17,20-trioxa-11-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(31),13,15,18,21,23,25,27,29-tridecaene-14,28-diamine?

14-N,14-N,28-N,28-N,11-pentakis(4-methylphenyl)-3,17,20-trioxa-11-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(31),13,15,18,21,23,25,27,29-tridecaene-14,28-diamine has a molecular weight of 879.87 g/mol, XLogP of 15.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-N,14-N,28-N,28-N,11-pentakis(4-methylphenyl)-3,17,20-trioxa-11-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(31),13,15,18,21,23,25,27,29-tridecaene-14,28-diamine is sourced from PubChem (CID 171449046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).