21,21,24,24-tetramethyl-12-phenyl-16-(4-phenylphenyl)-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,28-diaza-17-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1,3,5,7,9(29),10(15),11,13,18,20(25),26-undecaene

C62H59BN2 — CID 174126029

About 21,21,24,24-tetramethyl-12-phenyl-16-(4-phenylphenyl)-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,28-diaza-17-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1,3,5,7,9(29),10(15),11,13,18,20(25),26-undecaene

21,21,24,24-tetramethyl-12-phenyl-16-(4-phenylphenyl)-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,28-diaza-17-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1,3,5,7,9(29),10(15),11,13,18,20(25),26-undecaene (PubChem CID 174126029) has the molecular formula C62H59BN2 and a molecular weight of 842.98 g/mol. Its IUPAC name is 21,21,24,24-tetramethyl-12-phenyl-16-(4-phenylphenyl)-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,28-diaza-17-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1,3,5,7,9(29),10(15),11,13,18,20(25),26-undecaene.

Molecular Properties

• Compound Name: 21,21,24,24-tetramethyl-12-phenyl-16-(4-phenylphenyl)-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,28-diaza-17-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1,3,5,7,9(29),10(15),11,13,18,20(25),26-undecaene
• PubChem CID: 174126029
• Molecular Formula: C62H59BN2
• Molecular Weight: 842.98 g/mol
• Exact Mass: 842.48
• IUPAC Name: 21,21,24,24-tetramethyl-12-phenyl-16-(4-phenylphenyl)-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,28-diaza-17-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1,3,5,7,9(29),10(15),11,13,18,20(25),26-undecaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6c3cc3ccccc3c6-c3cc(-c6ccccc6)ccc3N4c3ccc(-c4ccccc4)cc3)C(C)(C)CCC5(C)C)ccc21
• InChI: InChI=1S/C62H59BN2/c1-59(2)31-32-60(3,4)50-37-46(28-29-49(50)59)64-55-39-52-51(61(5,6)33-34-62(52,7)8)38-53(55)63-58-56(64)36-44-21-15-16-22-47(44)57(58)48-35-43(41-19-13-10-14-20-41)25-30-54(48)65(63)45-26-23-42(24-27-45)40-17-11-9-12-18-40/h9-30,35-39H,31-34H2,1-8H3
• InChIKey: JVUQBOYICGSRDK-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.98
LogP ≤ 5	15.58
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 21,21,24,24-tetramethyl-12-phenyl-16-(4-phenylphenyl)-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,28-diaza-17-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1,3,5,7,9(29),10(15),11,13,18,20(25),26-undecaene?

The IUPAC name of 21,21,24,24-tetramethyl-12-phenyl-16-(4-phenylphenyl)-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,28-diaza-17-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1,3,5,7,9(29),10(15),11,13,18,20(25),26-undecaene (CID 174126029) is 21,21,24,24-tetramethyl-12-phenyl-16-(4-phenylphenyl)-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,28-diaza-17-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1,3,5,7,9(29),10(15),11,13,18,20(25),26-undecaene.

What is the SMILES notation for 21,21,24,24-tetramethyl-12-phenyl-16-(4-phenylphenyl)-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,28-diaza-17-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1,3,5,7,9(29),10(15),11,13,18,20(25),26-undecaene?

The canonical SMILES for 21,21,24,24-tetramethyl-12-phenyl-16-(4-phenylphenyl)-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,28-diaza-17-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1,3,5,7,9(29),10(15),11,13,18,20(25),26-undecaene is CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6c3cc3ccccc3c6-c3cc(-c6ccccc6)ccc3N4c3ccc(-c4ccccc4)cc3)C(C)(C)CCC5(C)C)ccc21.

What is the InChIKey of 21,21,24,24-tetramethyl-12-phenyl-16-(4-phenylphenyl)-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,28-diaza-17-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1,3,5,7,9(29),10(15),11,13,18,20(25),26-undecaene?

The InChIKey is JVUQBOYICGSRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H59BN2/c1-59(2)31-32-60(3,4)50-37-46(28-29-49(50)59)64-55-39-52-51(61(5,6)33-34-62(52,7)8)38-53(55)63-58-56(64)36-44-21-15-16-22-47(44)57(58)48-35-43(41-19-13-10-14-20-41)25-30-54(48)65(63)45-26-23-42(24-27-45)40-17-11-9-12-18-40/h9-30,35-39H,31-34H2,1-8H3.

What are the key properties of 21,21,24,24-tetramethyl-12-phenyl-16-(4-phenylphenyl)-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,28-diaza-17-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1,3,5,7,9(29),10(15),11,13,18,20(25),26-undecaene?

21,21,24,24-tetramethyl-12-phenyl-16-(4-phenylphenyl)-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,28-diaza-17-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1,3,5,7,9(29),10(15),11,13,18,20(25),26-undecaene has a molecular weight of 842.98 g/mol, XLogP of 15.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21,24,24-tetramethyl-12-phenyl-16-(4-phenylphenyl)-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,28-diaza-17-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1,3,5,7,9(29),10(15),11,13,18,20(25),26-undecaene is sourced from PubChem (CID 174126029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).