8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine

C66H43BN4O2 — CID 144879229

About 8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine

8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine (PubChem CID 144879229) has the molecular formula C66H43BN4O2 and a molecular weight of 934.91 g/mol. Its IUPAC name is 8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine.

Molecular Properties

• Compound Name: 8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine
• PubChem CID: 144879229
• Molecular Formula: C66H43BN4O2
• Molecular Weight: 934.91 g/mol
• Exact Mass: 934.35
• IUPAC Name: 8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c4cc5c(cc4n(-c4ccccc4)c3c2)Oc2cccc3c2B5c2cc4c5ccc(N(c6ccccc6)c6ccccc6)cc5n(-c5ccccc5)c4cc2O3)cc1
• InChI: InChI=1S/C66H43BN4O2/c1-7-20-44(21-8-1)68(45-22-9-2-10-23-45)50-34-36-52-54-40-56-64(42-60(54)70(58(52)38-50)48-28-15-5-16-29-48)72-62-32-19-33-63-66(62)67(56)57-41-55-53-37-35-51(69(46-24-11-3-12-25-46)47-26-13-4-14-27-47)39-59(53)71(49-30-17-6-18-31-49)61(55)43-65(57)73-63/h1-43H
• InChIKey: PFQRLZBDVSOSMA-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 34.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.91
LogP ≤ 5	15.55
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 8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine?

The IUPAC name of 8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine (CID 144879229) is 8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine.

What is the SMILES notation for 8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine?

The canonical SMILES for 8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine is c1ccc(N(c2ccccc2)c2ccc3c4cc5c(cc4n(-c4ccccc4)c3c2)Oc2cccc3c2B5c2cc4c5ccc(N(c6ccccc6)c6ccccc6)cc5n(-c5ccccc5)c4cc2O3)cc1.

What is the InChIKey of 8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine?

The InChIKey is PFQRLZBDVSOSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H43BN4O2/c1-7-20-44(21-8-1)68(45-22-9-2-10-23-45)50-34-36-52-54-40-56-64(42-60(54)70(58(52)38-50)48-28-15-5-16-29-48)72-62-32-19-33-63-66(62)67(56)57-41-55-53-37-35-51(69(46-24-11-3-12-25-46)47-26-13-4-14-27-47)39-59(53)71(49-30-17-6-18-31-49)61(55)43-65(57)73-63/h1-43H.

What are the key properties of 8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine?

8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine has a molecular weight of 934.91 g/mol, XLogP of 15.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine is sourced from PubChem (CID 144879229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).