17-methyl-9,9,30-triphenyl-29-oxa-2,25,31-triaza-1-boradecacyclo[16.16.2.12,10.03,8.015,35.019,24.025,36.026,34.028,32.014,37]heptatriaconta-3,5,7,10,12,14(37),15(35),16,18(36),19,21,23,26,28(32),30,33-hexadecaene

C51H32BN3O — CID 174115003

About 17-methyl-9,9,30-triphenyl-29-oxa-2,25,31-triaza-1-boradecacyclo[16.16.2.12,10.03,8.015,35.019,24.025,36.026,34.028,32.014,37]heptatriaconta-3,5,7,10,12,14(37),15(35),16,18(36),19,21,23,26,28(32),30,33-hexadecaene

17-methyl-9,9,30-triphenyl-29-oxa-2,25,31-triaza-1-boradecacyclo[16.16.2.12,10.03,8.015,35.019,24.025,36.026,34.028,32.014,37]heptatriaconta-3,5,7,10,12,14(37),15(35),16,18(36),19,21,23,26,28(32),30,33-hexadecaene (PubChem CID 174115003) has the molecular formula C51H32BN3O and a molecular weight of 713.65 g/mol. Its IUPAC name is 17-methyl-9,9,30-triphenyl-29-oxa-2,25,31-triaza-1-boradecacyclo[16.16.2.12,10.03,8.015,35.019,24.025,36.026,34.028,32.014,37]heptatriaconta-3,5,7,10,12,14(37),15(35),16,18(36),19,21,23,26,28(32),30,33-hexadecaene.

Molecular Properties

• Compound Name: 17-methyl-9,9,30-triphenyl-29-oxa-2,25,31-triaza-1-boradecacyclo[16.16.2.12,10.03,8.015,35.019,24.025,36.026,34.028,32.014,37]heptatriaconta-3,5,7,10,12,14(37),15(35),16,18(36),19,21,23,26,28(32),30,33-hexadecaene
• PubChem CID: 174115003
• Molecular Formula: C51H32BN3O
• Molecular Weight: 713.65 g/mol
• Exact Mass: 713.26
• IUPAC Name: 17-methyl-9,9,30-triphenyl-29-oxa-2,25,31-triaza-1-boradecacyclo[16.16.2.12,10.03,8.015,35.019,24.025,36.026,34.028,32.014,37]heptatriaconta-3,5,7,10,12,14(37),15(35),16,18(36),19,21,23,26,28(32),30,33-hexadecaene
• SMILES: Cc1cc2c3c4c1c1ccccc1n4-c1cc4oc(-c5ccccc5)nc4cc1B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31
• InChI: InChI=1S/C51H32BN3O/c1-31-28-37-35-23-15-25-39-48(35)55(43-27-14-12-24-38(43)51(39,33-18-7-3-8-19-33)34-20-9-4-10-21-34)52-40-29-41-45(56-50(53-41)32-16-5-2-6-17-32)30-44(40)54-42-26-13-11-22-36(42)46(31)49(54)47(37)52/h2-30H,1H3
• InChIKey: WPYIJCYEMWIIFH-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 34.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.65
LogP ≤ 5	10.83
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 17-methyl-9,9,30-triphenyl-29-oxa-2,25,31-triaza-1-boradecacyclo[16.16.2.12,10.03,8.015,35.019,24.025,36.026,34.028,32.014,37]heptatriaconta-3,5,7,10,12,14(37),15(35),16,18(36),19,21,23,26,28(32),30,33-hexadecaene?

The IUPAC name of 17-methyl-9,9,30-triphenyl-29-oxa-2,25,31-triaza-1-boradecacyclo[16.16.2.12,10.03,8.015,35.019,24.025,36.026,34.028,32.014,37]heptatriaconta-3,5,7,10,12,14(37),15(35),16,18(36),19,21,23,26,28(32),30,33-hexadecaene (CID 174115003) is 17-methyl-9,9,30-triphenyl-29-oxa-2,25,31-triaza-1-boradecacyclo[16.16.2.12,10.03,8.015,35.019,24.025,36.026,34.028,32.014,37]heptatriaconta-3,5,7,10,12,14(37),15(35),16,18(36),19,21,23,26,28(32),30,33-hexadecaene.

What is the SMILES notation for 17-methyl-9,9,30-triphenyl-29-oxa-2,25,31-triaza-1-boradecacyclo[16.16.2.12,10.03,8.015,35.019,24.025,36.026,34.028,32.014,37]heptatriaconta-3,5,7,10,12,14(37),15(35),16,18(36),19,21,23,26,28(32),30,33-hexadecaene?

The canonical SMILES for 17-methyl-9,9,30-triphenyl-29-oxa-2,25,31-triaza-1-boradecacyclo[16.16.2.12,10.03,8.015,35.019,24.025,36.026,34.028,32.014,37]heptatriaconta-3,5,7,10,12,14(37),15(35),16,18(36),19,21,23,26,28(32),30,33-hexadecaene is Cc1cc2c3c4c1c1ccccc1n4-c1cc4oc(-c5ccccc5)nc4cc1B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31.

What is the InChIKey of 17-methyl-9,9,30-triphenyl-29-oxa-2,25,31-triaza-1-boradecacyclo[16.16.2.12,10.03,8.015,35.019,24.025,36.026,34.028,32.014,37]heptatriaconta-3,5,7,10,12,14(37),15(35),16,18(36),19,21,23,26,28(32),30,33-hexadecaene?

The InChIKey is WPYIJCYEMWIIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32BN3O/c1-31-28-37-35-23-15-25-39-48(35)55(43-27-14-12-24-38(43)51(39,33-18-7-3-8-19-33)34-20-9-4-10-21-34)52-40-29-41-45(56-50(53-41)32-16-5-2-6-17-32)30-44(40)54-42-26-13-11-22-36(42)46(31)49(54)47(37)52/h2-30H,1H3.

What are the key properties of 17-methyl-9,9,30-triphenyl-29-oxa-2,25,31-triaza-1-boradecacyclo[16.16.2.12,10.03,8.015,35.019,24.025,36.026,34.028,32.014,37]heptatriaconta-3,5,7,10,12,14(37),15(35),16,18(36),19,21,23,26,28(32),30,33-hexadecaene?

17-methyl-9,9,30-triphenyl-29-oxa-2,25,31-triaza-1-boradecacyclo[16.16.2.12,10.03,8.015,35.019,24.025,36.026,34.028,32.014,37]heptatriaconta-3,5,7,10,12,14(37),15(35),16,18(36),19,21,23,26,28(32),30,33-hexadecaene has a molecular weight of 713.65 g/mol, XLogP of 10.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-methyl-9,9,30-triphenyl-29-oxa-2,25,31-triaza-1-boradecacyclo[16.16.2.12,10.03,8.015,35.019,24.025,36.026,34.028,32.014,37]heptatriaconta-3,5,7,10,12,14(37),15(35),16,18(36),19,21,23,26,28(32),30,33-hexadecaene is sourced from PubChem (CID 174115003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).