4,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-(4-tert-butylphenyl)-11-(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C55H65BN2 — CID 174082393

About 4,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-(4-tert-butylphenyl)-11-(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-(4-tert-butylphenyl)-11-(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 174082393) has the molecular formula C55H65BN2 and a molecular weight of 764.95 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-(4-tert-butylphenyl)-11-(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-(4-tert-butylphenyl)-11-(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 174082393
• Molecular Formula: C55H65BN2
• Molecular Weight: 764.95 g/mol
• Exact Mass: 764.52
• IUPAC Name: 4,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-(4-tert-butylphenyl)-11-(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(C4=CCC(C(C)(C)C)C=C4)c4cc(C(C)(C)c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C55H65BN2/c1-51(2,3)36-20-26-42(27-21-36)57-46-30-24-39(53(7,8)9)32-44(46)56-45-33-40(54(10,11)12)25-31-47(45)58(43-28-22-37(23-29-43)52(4,5)6)49-35-41(34-48(57)50(49)56)55(13,14)38-18-16-15-17-19-38/h15-22,24-35,37H,23H2,1-14H3
• InChIKey: VDIAHCAVXMDBCG-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.95
LogP ≤ 5	13.16
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-butylcyclohexa-1,5-dien-1-yl)-14-(4-tert-butylphenyl)-11-(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-(4-tert-butylphenyl)-11-(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 174082393) is 4,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-(4-tert-butylphenyl)-11-(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-(4-tert-butylphenyl)-11-(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-(4-tert-butylphenyl)-11-(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(C4=CCC(C(C)(C)C)C=C4)c4cc(C(C)(C)c5ccccc5)cc2c43)cc1.

What is the InChIKey of 4,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-(4-tert-butylphenyl)-11-(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is VDIAHCAVXMDBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65BN2/c1-51(2,3)36-20-26-42(27-21-36)57-46-30-24-39(53(7,8)9)32-44(46)56-45-33-40(54(10,11)12)25-31-47(45)58(43-28-22-37(23-29-43)52(4,5)6)49-35-41(34-48(57)50(49)56)55(13,14)38-18-16-15-17-19-38/h15-22,24-35,37H,23H2,1-14H3.

What are the key properties of 4,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-(4-tert-butylphenyl)-11-(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4,18-ditert-butyl-8-(4-tert-butylcyclohexa-1,5-dien-1-yl)-14-(4-tert-butylphenyl)-11-(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 764.95 g/mol, XLogP of 13.16, 4 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-butylcyclohexa-1,5-dien-1-yl)-14-(4-tert-butylphenyl)-11-(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 174082393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).