15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene

C54H37BN2O — CID 174126991

About 15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene

15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene (PubChem CID 174126991) has the molecular formula C54H37BN2O and a molecular weight of 740.72 g/mol. Its IUPAC name is 15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene.

Molecular Properties

• Compound Name: 15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene
• PubChem CID: 174126991
• Molecular Formula: C54H37BN2O
• Molecular Weight: 740.72 g/mol
• Exact Mass: 740.30
• IUPAC Name: 15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)c1c4ccccc4ccc1n3B1c3ccc(-c4ccccc4)cc3N(c3cccc4c3oc3ccccc34)c3c1c-2cc1ccccc31
• InChI: InChI=1S/C54H37BN2O/c1-54(2,3)36-30-42-41-28-35-17-8-10-19-38(35)52-50(41)55(57-45-27-25-33-16-7-9-18-37(33)49(45)43(31-36)51(42)57)44-26-24-34(32-14-5-4-6-15-32)29-47(44)56(52)46-22-13-21-40-39-20-11-12-23-48(39)58-53(40)46/h4-31H,1-3H3
• InChIKey: KGZLTGKCOVXHBI-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.72
LogP ≤ 5	13.38
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 15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene?

The IUPAC name of 15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene (CID 174126991) is 15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene.

What is the SMILES notation for 15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene?

The canonical SMILES for 15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene is CC(C)(C)c1cc2c3c(c1)c1c4ccccc4ccc1n3B1c3ccc(-c4ccccc4)cc3N(c3cccc4c3oc3ccccc34)c3c1c-2cc1ccccc31.

What is the InChIKey of 15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene?

The InChIKey is KGZLTGKCOVXHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37BN2O/c1-54(2,3)36-30-42-41-28-35-17-8-10-19-38(35)52-50(41)55(57-45-27-25-33-16-7-9-18-37(33)49(45)43(31-36)51(42)57)44-26-24-34(32-14-5-4-6-15-32)29-47(44)56(52)46-22-13-21-40-39-20-11-12-23-48(39)58-53(40)46/h4-31H,1-3H3.

What are the key properties of 15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene?

15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene has a molecular weight of 740.72 g/mol, XLogP of 13.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene is sourced from PubChem (CID 174126991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).