4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C47H49BN2 — CID 167359847

About 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 167359847) has the molecular formula C47H49BN2 and a molecular weight of 652.74 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 167359847
• Molecular Formula: C47H49BN2
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.40
• IUPAC Name: 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4ccccc14)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C47H49BN2/c1-30-26-42-44-43(27-30)50(39-17-13-15-31-14-11-12-16-36(31)39)41-25-21-34(47(8,9)10)29-38(41)48(44)37-28-33(46(5,6)7)20-24-40(37)49(42)35-22-18-32(19-23-35)45(2,3)4/h11-29H,1-10H3
• InChIKey: VTHWPCIFWQQQRI-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 167359847) is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1cccc4ccccc14)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is VTHWPCIFWQQQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49BN2/c1-30-26-42-44-43(27-30)50(39-17-13-15-31-14-11-12-16-36(31)39)41-25-21-34(47(8,9)10)29-38(41)48(44)37-28-33(46(5,6)7)20-24-40(37)49(42)35-22-18-32(19-23-35)45(2,3)4/h11-29H,1-10H3.

What are the key properties of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 652.74 g/mol, XLogP of 11.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 167359847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).