4,18-dicyclohexyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,6-diphenylpyrimidin-4-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

C74H83BN4 — CID 164941508

About 4,18-dicyclohexyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,6-diphenylpyrimidin-4-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-dicyclohexyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,6-diphenylpyrimidin-4-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 164941508) has the molecular formula C74H83BN4 and a molecular weight of 1039.32 g/mol. Its IUPAC name is 4,18-dicyclohexyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,6-diphenylpyrimidin-4-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-dicyclohexyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,6-diphenylpyrimidin-4-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: 164941508
• Molecular Formula: C74H83BN4
• Molecular Weight: 1039.32 g/mol
• Exact Mass: 1038.67
• IUPAC Name: 4,18-dicyclohexyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,6-diphenylpyrimidin-4-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)c1cc(N2c3ccc(C4CCCCC4)cc3B3c4cc(C5CCCCC5)ccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C74H83BN4/c1-71(2,3)55-41-56(72(4,5)6)44-59(43-55)78-65-35-33-52(48-25-17-13-18-26-48)37-61(65)75-62-38-53(49-27-19-14-20-28-49)34-36-66(62)79(60-45-57(73(7,8)9)42-58(46-60)74(10,11)12)68-40-54(39-67(78)69(68)75)64-47-63(50-29-21-15-22-30-50)76-70(77-64)51-31-23-16-24-32-51/h15-16,21-24,29-49H,13-14,17-20,25-28H2,1-12H3
• InChIKey: KVTUWYFGJWCKOS-UHFFFAOYSA-N
• XLogP: 18.85
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.32
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-dicyclohexyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,6-diphenylpyrimidin-4-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-dicyclohexyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,6-diphenylpyrimidin-4-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 164941508) is 4,18-dicyclohexyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,6-diphenylpyrimidin-4-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-dicyclohexyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,6-diphenylpyrimidin-4-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-dicyclohexyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,6-diphenylpyrimidin-4-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)c1cc(N2c3ccc(C4CCCCC4)cc3B3c4cc(C5CCCCC5)ccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 4,18-dicyclohexyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,6-diphenylpyrimidin-4-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 KVTUWYFGJWCKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H83BN4/c1-71(2,3)55-41-56(72(4,5)6)44-59(43-55)78-65-35-33-52(48-25-17-13-18-26-48)37-61(65)75-62-38-53(49-27-19-14-20-28-49)34-36-66(62)79(60-45-57(73(7,8)9)42-58(46-60)74(10,11)12)68-40-54(39-67(78)69(68)75)64-47-63(50-29-21-15-22-30-50)76-70(77-64)51-31-23-16-24-32-51/h15-16,21-24,29-49H,13-14,17-20,25-28H2,1-12H3.

What are the key properties of 4,18-dicyclohexyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,6-diphenylpyrimidin-4-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-dicyclohexyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,6-diphenylpyrimidin-4-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 1039.32 g/mol, XLogP of 18.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-dicyclohexyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,6-diphenylpyrimidin-4-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 164941508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).