16-(4-butylphenyl)-31-(4-butyl-2-phenylphenyl)-20-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.019,27.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19(27),21,23,25,28-tetradecaene

C54H45BN2O — CID 174137433

About 16-(4-butylphenyl)-31-(4-butyl-2-phenylphenyl)-20-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.019,27.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19(27),21,23,25,28-tetradecaene

16-(4-butylphenyl)-31-(4-butyl-2-phenylphenyl)-20-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.019,27.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19(27),21,23,25,28-tetradecaene (PubChem CID 174137433) has the molecular formula C54H45BN2O and a molecular weight of 748.78 g/mol. Its IUPAC name is 16-(4-butylphenyl)-31-(4-butyl-2-phenylphenyl)-20-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.019,27.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19(27),21,23,25,28-tetradecaene.

Molecular Properties

• Compound Name: 16-(4-butylphenyl)-31-(4-butyl-2-phenylphenyl)-20-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.019,27.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19(27),21,23,25,28-tetradecaene
• PubChem CID: 174137433
• Molecular Formula: C54H45BN2O
• Molecular Weight: 748.78 g/mol
• Exact Mass: 748.36
• IUPAC Name: 16-(4-butylphenyl)-31-(4-butyl-2-phenylphenyl)-20-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.019,27.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19(27),21,23,25,28-tetradecaene
• SMILES: CCCCc1ccc(N2B3c4c(cc5ccccc5c4-c4ccccc42)N(c2ccc(CCCC)cc2-c2ccccc2)c2ccc4c(oc5ccccc54)c23)cc1
• InChI: InChI=1S/C54H45BN2O/c1-3-5-16-36-26-29-40(30-27-36)57-47-24-14-12-23-44(47)51-41-21-11-10-20-39(41)35-49-52(51)55(57)53-48(33-31-43-42-22-13-15-25-50(42)58-54(43)53)56(49)46-32-28-37(17-6-4-2)34-45(46)38-18-8-7-9-19-38/h7-15,18-35H,3-6,16-17H2,1-2H3
• InChIKey: BFGCMWJMFMTTAH-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.78
LogP ≤ 5	13.80
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 16-(4-butylphenyl)-31-(4-butyl-2-phenylphenyl)-20-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.019,27.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19(27),21,23,25,28-tetradecaene?

The IUPAC name of 16-(4-butylphenyl)-31-(4-butyl-2-phenylphenyl)-20-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.019,27.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19(27),21,23,25,28-tetradecaene (CID 174137433) is 16-(4-butylphenyl)-31-(4-butyl-2-phenylphenyl)-20-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.019,27.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19(27),21,23,25,28-tetradecaene.

What is the SMILES notation for 16-(4-butylphenyl)-31-(4-butyl-2-phenylphenyl)-20-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.019,27.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19(27),21,23,25,28-tetradecaene?

The canonical SMILES for 16-(4-butylphenyl)-31-(4-butyl-2-phenylphenyl)-20-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.019,27.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19(27),21,23,25,28-tetradecaene is CCCCc1ccc(N2B3c4c(cc5ccccc5c4-c4ccccc42)N(c2ccc(CCCC)cc2-c2ccccc2)c2ccc4c(oc5ccccc54)c23)cc1.

What is the InChIKey of 16-(4-butylphenyl)-31-(4-butyl-2-phenylphenyl)-20-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.019,27.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19(27),21,23,25,28-tetradecaene?

The InChIKey is BFGCMWJMFMTTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45BN2O/c1-3-5-16-36-26-29-40(30-27-36)57-47-24-14-12-23-44(47)51-41-21-11-10-20-39(41)35-49-52(51)55(57)53-48(33-31-43-42-22-13-15-25-50(42)58-54(43)53)56(49)46-32-28-37(17-6-4-2)34-45(46)38-18-8-7-9-19-38/h7-15,18-35H,3-6,16-17H2,1-2H3.

What are the key properties of 16-(4-butylphenyl)-31-(4-butyl-2-phenylphenyl)-20-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.019,27.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19(27),21,23,25,28-tetradecaene?

16-(4-butylphenyl)-31-(4-butyl-2-phenylphenyl)-20-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.019,27.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19(27),21,23,25,28-tetradecaene has a molecular weight of 748.78 g/mol, XLogP of 13.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-butylphenyl)-31-(4-butyl-2-phenylphenyl)-20-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.019,27.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19(27),21,23,25,28-tetradecaene is sourced from PubChem (CID 174137433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).