16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene

C54H45BN2O — CID 174126112

About 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene

16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene (PubChem CID 174126112) has the molecular formula C54H45BN2O and a molecular weight of 748.78 g/mol. Its IUPAC name is 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene.

Molecular Properties

• Compound Name: 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene
• PubChem CID: 174126112
• Molecular Formula: C54H45BN2O
• Molecular Weight: 748.78 g/mol
• Exact Mass: 748.36
• IUPAC Name: 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc6ccccc6c(c43)-c3ccccc32)oc2ccccc25)cc1
• InChI: InChI=1S/C54H45BN2O/c1-53(2,3)36-24-27-38(28-25-36)57-46-22-14-12-21-41(46)51-39-19-11-10-18-35(39)30-48-52(51)55(57)44-32-43-40-20-13-15-23-49(40)58-50(43)33-47(44)56(48)45-29-26-37(54(4,5)6)31-42(45)34-16-8-7-9-17-34/h7-33H,1-6H3
• InChIKey: JMPNWWGDAWMWPT-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.78
LogP ≤ 5	13.71
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-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene?

The IUPAC name of 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene (CID 174126112) is 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene.

What is the SMILES notation for 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene?

The canonical SMILES for 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc6ccccc6c(c43)-c3ccccc32)oc2ccccc25)cc1.

What is the InChIKey of 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene?

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

What are the key properties of 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene?

16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene has a molecular weight of 748.78 g/mol, XLogP of 13.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene is sourced from PubChem (CID 174126112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).