26-(4-butyl-2-phenylphenyl)-29-methyl-15-phenyl-10,18-dioxa-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene

C49H37BN2O2 — CID 174135485

About 26-(4-butyl-2-phenylphenyl)-29-methyl-15-phenyl-10,18-dioxa-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene

26-(4-butyl-2-phenylphenyl)-29-methyl-15-phenyl-10,18-dioxa-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene (PubChem CID 174135485) has the molecular formula C49H37BN2O2 and a molecular weight of 696.66 g/mol. Its IUPAC name is 26-(4-butyl-2-phenylphenyl)-29-methyl-15-phenyl-10,18-dioxa-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene.

Molecular Properties

• Compound Name: 26-(4-butyl-2-phenylphenyl)-29-methyl-15-phenyl-10,18-dioxa-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene
• PubChem CID: 174135485
• Molecular Formula: C49H37BN2O2
• Molecular Weight: 696.66 g/mol
• Exact Mass: 696.29
• IUPAC Name: 26-(4-butyl-2-phenylphenyl)-29-methyl-15-phenyl-10,18-dioxa-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene
• SMILES: CCCCc1ccc(N2c3cc(C)cc4c3B(c3oc5ccccc5c32)N(c2ccccc2)c2ccc3oc5ccccc5c3c2-4)c(-c2ccccc2)c1
• InChI: InChI=1S/C49H37BN2O2/c1-3-4-15-32-24-25-39(37(30-32)33-16-7-5-8-17-33)51-41-29-31(2)28-38-45-40(26-27-44-46(45)35-20-11-13-22-42(35)53-44)52(34-18-9-6-10-19-34)50(47(38)41)49-48(51)36-21-12-14-23-43(36)54-49/h5-14,16-30H,3-4,15H2,1-2H3
• InChIKey: KWBVEFVVLPKFGB-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.66
LogP ≤ 5	12.36
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 26-(4-butyl-2-phenylphenyl)-29-methyl-15-phenyl-10,18-dioxa-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene?

The IUPAC name of 26-(4-butyl-2-phenylphenyl)-29-methyl-15-phenyl-10,18-dioxa-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene (CID 174135485) is 26-(4-butyl-2-phenylphenyl)-29-methyl-15-phenyl-10,18-dioxa-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene.

What is the SMILES notation for 26-(4-butyl-2-phenylphenyl)-29-methyl-15-phenyl-10,18-dioxa-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene?

The canonical SMILES for 26-(4-butyl-2-phenylphenyl)-29-methyl-15-phenyl-10,18-dioxa-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene is CCCCc1ccc(N2c3cc(C)cc4c3B(c3oc5ccccc5c32)N(c2ccccc2)c2ccc3oc5ccccc5c3c2-4)c(-c2ccccc2)c1.

What is the InChIKey of 26-(4-butyl-2-phenylphenyl)-29-methyl-15-phenyl-10,18-dioxa-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene?

The InChIKey is KWBVEFVVLPKFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37BN2O2/c1-3-4-15-32-24-25-39(37(30-32)33-16-7-5-8-17-33)51-41-29-31(2)28-38-45-40(26-27-44-46(45)35-20-11-13-22-42(35)53-44)52(34-18-9-6-10-19-34)50(47(38)41)49-48(51)36-21-12-14-23-43(36)54-49/h5-14,16-30H,3-4,15H2,1-2H3.

What are the key properties of 26-(4-butyl-2-phenylphenyl)-29-methyl-15-phenyl-10,18-dioxa-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene?

26-(4-butyl-2-phenylphenyl)-29-methyl-15-phenyl-10,18-dioxa-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene has a molecular weight of 696.66 g/mol, XLogP of 12.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(4-butyl-2-phenylphenyl)-29-methyl-15-phenyl-10,18-dioxa-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene is sourced from PubChem (CID 174135485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).