18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene

C46H35BN2O — CID 174014791

About 18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene

18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene (PubChem CID 174014791) has the molecular formula C46H35BN2O and a molecular weight of 642.61 g/mol. Its IUPAC name is 18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene.

Molecular Properties

• Compound Name: 18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene
• PubChem CID: 174014791
• Molecular Formula: C46H35BN2O
• Molecular Weight: 642.61 g/mol
• Exact Mass: 642.28
• IUPAC Name: 18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene
• SMILES: CCCCCc1ccc2c(c1)-c1cc(C)cc3c1B(c1cccc4c5ccc6ccccc6c5n-3c14)N2c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C46H35BN2O/c1-3-4-5-12-29-21-24-39-36(27-29)37-25-28(2)26-41-43(37)47(49(39)40-19-11-17-35-32-15-8-9-20-42(32)50-46(35)40)38-18-10-16-33-34-23-22-30-13-6-7-14-31(30)44(34)48(41)45(33)38/h6-11,13-27H,3-5,12H2,1-2H3
• InChIKey: OBCLBXSSUYALOG-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.61
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene?

The IUPAC name of 18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene (CID 174014791) is 18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene.

What is the SMILES notation for 18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene?

The canonical SMILES for 18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene is CCCCCc1ccc2c(c1)-c1cc(C)cc3c1B(c1cccc4c5ccc6ccccc6c5n-3c14)N2c1cccc2c1oc1ccccc12.

What is the InChIKey of 18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene?

The InChIKey is OBCLBXSSUYALOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35BN2O/c1-3-4-5-12-29-21-24-39-36(27-29)37-25-28(2)26-41-43(37)47(49(39)40-19-11-17-35-32-15-8-9-20-42(32)50-46(35)40)38-18-10-16-33-34-23-22-30-13-6-7-14-31(30)44(34)48(41)45(33)38/h6-11,13-27H,3-5,12H2,1-2H3.

What are the key properties of 18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene?

18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene has a molecular weight of 642.61 g/mol, XLogP of 11.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene is sourced from PubChem (CID 174014791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).