17-methyl-9,9,30-triphenyl-29-oxa-2,25-diaza-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

C52H33BN2O — CID 174115173

About 17-methyl-9,9,30-triphenyl-29-oxa-2,25-diaza-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-diaza-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 174115173) has the molecular formula C52H33BN2O and a molecular weight of 712.66 g/mol. Its IUPAC name is 17-methyl-9,9,30-triphenyl-29-oxa-2,25-diaza-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-diaza-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: 174115173
• Molecular Formula: C52H33BN2O
• Molecular Weight: 712.66 g/mol
• Exact Mass: 712.27
• IUPAC Name: 17-methyl-9,9,30-triphenyl-29-oxa-2,25-diaza-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)cc4cc1B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31
• InChI: InChI=1S/C52H33BN2O/c1-32-28-39-37-23-15-25-41-50(37)55(44-27-14-12-24-40(44)52(41,35-18-7-3-8-19-35)36-20-9-4-10-21-36)53-42-29-34-30-46(33-16-5-2-6-17-33)56-47(34)31-45(42)54-43-26-13-11-22-38(43)48(32)51(54)49(39)53/h2-31H,1H3
• InChIKey: FUWJNTCQOAGDOK-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.66
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-diaza-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-diaza-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 174115173) is 17-methyl-9,9,30-triphenyl-29-oxa-2,25-diaza-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-diaza-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-diaza-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)cc4cc1B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31.

What is the InChIKey of 17-methyl-9,9,30-triphenyl-29-oxa-2,25-diaza-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 FUWJNTCQOAGDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33BN2O/c1-32-28-39-37-23-15-25-41-50(37)55(44-27-14-12-24-40(44)52(41,35-18-7-3-8-19-35)36-20-9-4-10-21-36)53-42-29-34-30-46(33-16-5-2-6-17-33)56-47(34)31-45(42)54-43-26-13-11-22-38(43)48(32)51(54)49(39)53/h2-31H,1H3.

What are the key properties of 17-methyl-9,9,30-triphenyl-29-oxa-2,25-diaza-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-diaza-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 712.66 g/mol, XLogP of 11.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-methyl-9,9,30-triphenyl-29-oxa-2,25-diaza-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 174115173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).