14,14,15,15,31,31,32,32-octamethyl-19,21,25,27-tetraphenyl-3,7-diaza-19,27-diboraundecacyclo[28.6.1.13,7.19,13.02,28.04,26.05,23.06,20.08,18.033,37.016,38]nonatriaconta-1,4,6(20),8,10,12,16(38),17,21,23,25,28,30(37),33,35-pentadecaen-39-one

C67H54B2N2O — CID 156863334

About 14,14,15,15,31,31,32,32-octamethyl-19,21,25,27-tetraphenyl-3,7-diaza-19,27-diboraundecacyclo[28.6.1.13,7.19,13.02,28.04,26.05,23.06,20.08,18.033,37.016,38]nonatriaconta-1,4,6(20),8,10,12,16(38),17,21,23,25,28,30(37),33,35-pentadecaen-39-one

14,14,15,15,31,31,32,32-octamethyl-19,21,25,27-tetraphenyl-3,7-diaza-19,27-diboraundecacyclo[28.6.1.13,7.19,13.02,28.04,26.05,23.06,20.08,18.033,37.016,38]nonatriaconta-1,4,6(20),8,10,12,16(38),17,21,23,25,28,30(37),33,35-pentadecaen-39-one (PubChem CID 156863334) has the molecular formula C67H54B2N2O and a molecular weight of 924.81 g/mol. Its IUPAC name is 14,14,15,15,31,31,32,32-octamethyl-19,21,25,27-tetraphenyl-3,7-diaza-19,27-diboraundecacyclo[28.6.1.13,7.19,13.02,28.04,26.05,23.06,20.08,18.033,37.016,38]nonatriaconta-1,4,6(20),8,10,12,16(38),17,21,23,25,28,30(37),33,35-pentadecaen-39-one.

Molecular Properties

• Compound Name: 14,14,15,15,31,31,32,32-octamethyl-19,21,25,27-tetraphenyl-3,7-diaza-19,27-diboraundecacyclo[28.6.1.13,7.19,13.02,28.04,26.05,23.06,20.08,18.033,37.016,38]nonatriaconta-1,4,6(20),8,10,12,16(38),17,21,23,25,28,30(37),33,35-pentadecaen-39-one
• PubChem CID: 156863334
• Molecular Formula: C67H54B2N2O
• Molecular Weight: 924.81 g/mol
• Exact Mass: 924.44
• IUPAC Name: 14,14,15,15,31,31,32,32-octamethyl-19,21,25,27-tetraphenyl-3,7-diaza-19,27-diboraundecacyclo[28.6.1.13,7.19,13.02,28.04,26.05,23.06,20.08,18.033,37.016,38]nonatriaconta-1,4,6(20),8,10,12,16(38),17,21,23,25,28,30(37),33,35-pentadecaen-39-one
• SMILES: CC1(C)c2cccc3c4c(cc(c23)C1(C)C)B(c1ccccc1)c1c(-c2ccccc2)cc2cc(-c3ccccc3)c3c5c2c1N4C(=O)N5c1c(cc2c4c(cccc14)C(C)(C)C2(C)C)B3c1ccccc1
• InChI: InChI=1S/C67H54B2N2O/c1-64(2)48-33-21-31-44-55(48)50(66(64,5)6)37-52-59(44)70-61-54-41(35-46(39-23-13-9-14-24-39)57(61)68(52)42-27-17-11-18-28-42)36-47(40-25-15-10-16-26-40)58-62(54)71(63(70)72)60-45-32-22-34-49-56(45)51(67(7,8)65(49,3)4)38-53(60)69(58)43-29-19-12-20-30-43/h9-38H,1-8H3
• InChIKey: QDBVJQIHVDQXBW-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 23.55 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.81
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14,14,15,15,31,31,32,32-octamethyl-19,21,25,27-tetraphenyl-3,7-diaza-19,27-diboraundecacyclo[28.6.1.13,7.19,13.02,28.04,26.05,23.06,20.08,18.033,37.016,38]nonatriaconta-1,4,6(20),8,10,12,16(38),17,21,23,25,28,30(37),33,35-pentadecaen-39-one?

The IUPAC name of 14,14,15,15,31,31,32,32-octamethyl-19,21,25,27-tetraphenyl-3,7-diaza-19,27-diboraundecacyclo[28.6.1.13,7.19,13.02,28.04,26.05,23.06,20.08,18.033,37.016,38]nonatriaconta-1,4,6(20),8,10,12,16(38),17,21,23,25,28,30(37),33,35-pentadecaen-39-one (CID 156863334) is 14,14,15,15,31,31,32,32-octamethyl-19,21,25,27-tetraphenyl-3,7-diaza-19,27-diboraundecacyclo[28.6.1.13,7.19,13.02,28.04,26.05,23.06,20.08,18.033,37.016,38]nonatriaconta-1,4,6(20),8,10,12,16(38),17,21,23,25,28,30(37),33,35-pentadecaen-39-one.

What is the SMILES notation for 14,14,15,15,31,31,32,32-octamethyl-19,21,25,27-tetraphenyl-3,7-diaza-19,27-diboraundecacyclo[28.6.1.13,7.19,13.02,28.04,26.05,23.06,20.08,18.033,37.016,38]nonatriaconta-1,4,6(20),8,10,12,16(38),17,21,23,25,28,30(37),33,35-pentadecaen-39-one?

The canonical SMILES for 14,14,15,15,31,31,32,32-octamethyl-19,21,25,27-tetraphenyl-3,7-diaza-19,27-diboraundecacyclo[28.6.1.13,7.19,13.02,28.04,26.05,23.06,20.08,18.033,37.016,38]nonatriaconta-1,4,6(20),8,10,12,16(38),17,21,23,25,28,30(37),33,35-pentadecaen-39-one is CC1(C)c2cccc3c4c(cc(c23)C1(C)C)B(c1ccccc1)c1c(-c2ccccc2)cc2cc(-c3ccccc3)c3c5c2c1N4C(=O)N5c1c(cc2c4c(cccc14)C(C)(C)C2(C)C)B3c1ccccc1.

What is the InChIKey of 14,14,15,15,31,31,32,32-octamethyl-19,21,25,27-tetraphenyl-3,7-diaza-19,27-diboraundecacyclo[28.6.1.13,7.19,13.02,28.04,26.05,23.06,20.08,18.033,37.016,38]nonatriaconta-1,4,6(20),8,10,12,16(38),17,21,23,25,28,30(37),33,35-pentadecaen-39-one?

The InChIKey is QDBVJQIHVDQXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H54B2N2O/c1-64(2)48-33-21-31-44-55(48)50(66(64,5)6)37-52-59(44)70-61-54-41(35-46(39-23-13-9-14-24-39)57(61)68(52)42-27-17-11-18-28-42)36-47(40-25-15-10-16-26-40)58-62(54)71(63(70)72)60-45-32-22-34-49-56(45)51(67(7,8)65(49,3)4)38-53(60)69(58)43-29-19-12-20-30-43/h9-38H,1-8H3.

What are the key properties of 14,14,15,15,31,31,32,32-octamethyl-19,21,25,27-tetraphenyl-3,7-diaza-19,27-diboraundecacyclo[28.6.1.13,7.19,13.02,28.04,26.05,23.06,20.08,18.033,37.016,38]nonatriaconta-1,4,6(20),8,10,12,16(38),17,21,23,25,28,30(37),33,35-pentadecaen-39-one?

14,14,15,15,31,31,32,32-octamethyl-19,21,25,27-tetraphenyl-3,7-diaza-19,27-diboraundecacyclo[28.6.1.13,7.19,13.02,28.04,26.05,23.06,20.08,18.033,37.016,38]nonatriaconta-1,4,6(20),8,10,12,16(38),17,21,23,25,28,30(37),33,35-pentadecaen-39-one has a molecular weight of 924.81 g/mol, XLogP of 12.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14,15,15,31,31,32,32-octamethyl-19,21,25,27-tetraphenyl-3,7-diaza-19,27-diboraundecacyclo[28.6.1.13,7.19,13.02,28.04,26.05,23.06,20.08,18.033,37.016,38]nonatriaconta-1,4,6(20),8,10,12,16(38),17,21,23,25,28,30(37),33,35-pentadecaen-39-one is sourced from PubChem (CID 156863334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).