4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-naphthalen-2-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

C46H47BN2 — CID 163415726

About 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-naphthalen-2-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)-14-naphthalen-2-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 163415726) has the molecular formula C46H47BN2 and a molecular weight of 638.71 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-naphthalen-2-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)-14-naphthalen-2-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: 163415726
• Molecular Formula: C46H47BN2
• Molecular Weight: 638.71 g/mol
• Exact Mass: 638.38
• IUPAC Name: 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-naphthalen-2-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: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc5ccccc5c4)c4cccc2c43)cc1
• InChI: InChI=1S/C46H47BN2/c1-44(2,3)32-18-23-35(24-19-32)48-39-25-20-33(45(4,5)6)28-37(39)47-38-29-34(46(7,8)9)21-26-40(38)49(42-16-12-15-41(48)43(42)47)36-22-17-30-13-10-11-14-31(30)27-36/h10-29H,1-9H3
• InChIKey: AEFOXYVDLQONBR-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.71
LogP ≤ 5	10.81
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)-14-naphthalen-2-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)-14-naphthalen-2-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 163415726) is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-naphthalen-2-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)-14-naphthalen-2-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)-14-naphthalen-2-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 CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc5ccccc5c4)c4cccc2c43)cc1.

What is the InChIKey of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-naphthalen-2-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 AEFOXYVDLQONBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47BN2/c1-44(2,3)32-18-23-35(24-19-32)48-39-25-20-33(45(4,5)6)28-37(39)47-38-29-34(46(7,8)9)21-26-40(38)49(42-16-12-15-41(48)43(42)47)36-22-17-30-13-10-11-14-31(30)27-36/h10-29H,1-9H3.

What are the key properties of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-naphthalen-2-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)-14-naphthalen-2-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 638.71 g/mol, XLogP of 10.81, 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)-14-naphthalen-2-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 163415726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).