4-methyl-8-(4-methylphenyl)-11,18-bis(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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

C59H55BN2 — CID 168845374

About 4-methyl-8-(4-methylphenyl)-11,18-bis(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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-methyl-8-(4-methylphenyl)-11,18-bis(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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 168845374) has the molecular formula C59H55BN2 and a molecular weight of 802.92 g/mol. Its IUPAC name is 4-methyl-8-(4-methylphenyl)-11,18-bis(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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-methyl-8-(4-methylphenyl)-11,18-bis(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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: 168845374
• Molecular Formula: C59H55BN2
• Molecular Weight: 802.92 g/mol
• Exact Mass: 802.45
• IUPAC Name: 4-methyl-8-(4-methylphenyl)-11,18-bis(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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: Cc1ccc(N2c3ccc(C)cc3B3c4cc(C(C)(C)c5ccccc5)ccc4N(c4ccc(C(C)(C)c5ccccc5)cc4)c4cc(C(C)(C)c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C59H55BN2/c1-40-24-30-48(31-25-40)61-52-34-26-41(2)36-50(52)60-51-37-46(58(5,6)43-20-14-10-15-21-43)29-35-53(51)62(49-32-27-45(28-33-49)57(3,4)42-18-12-9-13-19-42)55-39-47(38-54(61)56(55)60)59(7,8)44-22-16-11-17-23-44/h9-39H,1-8H3
• InChIKey: SHIKGXYVLKRROD-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.92
LogP ≤ 5	13.36
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-methyl-8-(4-methylphenyl)-11,18-bis(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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-methyl-8-(4-methylphenyl)-11,18-bis(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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 168845374) is 4-methyl-8-(4-methylphenyl)-11,18-bis(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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-methyl-8-(4-methylphenyl)-11,18-bis(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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-methyl-8-(4-methylphenyl)-11,18-bis(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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 Cc1ccc(N2c3ccc(C)cc3B3c4cc(C(C)(C)c5ccccc5)ccc4N(c4ccc(C(C)(C)c5ccccc5)cc4)c4cc(C(C)(C)c5ccccc5)cc2c43)cc1.

What is the InChIKey of 4-methyl-8-(4-methylphenyl)-11,18-bis(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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 SHIKGXYVLKRROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H55BN2/c1-40-24-30-48(31-25-40)61-52-34-26-41(2)36-50(52)60-51-37-46(58(5,6)43-20-14-10-15-21-43)29-35-53(51)62(49-32-27-45(28-33-49)57(3,4)42-18-12-9-13-19-42)55-39-47(38-54(61)56(55)60)59(7,8)44-22-16-11-17-23-44/h9-39H,1-8H3.

What are the key properties of 4-methyl-8-(4-methylphenyl)-11,18-bis(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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-methyl-8-(4-methylphenyl)-11,18-bis(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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 802.92 g/mol, XLogP of 13.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-8-(4-methylphenyl)-11,18-bis(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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 168845374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).