10-(1-adamantyl)-17-tert-butyl-4,7,13-tris(4-tert-butylphenyl)-5-phenyl-3,5,7,13-tetraza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene

C65H73BN4 — CID 163841661

About 10-(1-adamantyl)-17-tert-butyl-4,7,13-tris(4-tert-butylphenyl)-5-phenyl-3,5,7,13-tetraza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene

10-(1-adamantyl)-17-tert-butyl-4,7,13-tris(4-tert-butylphenyl)-5-phenyl-3,5,7,13-tetraza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene (PubChem CID 163841661) has the molecular formula C65H73BN4 and a molecular weight of 921.14 g/mol. Its IUPAC name is 10-(1-adamantyl)-17-tert-butyl-4,7,13-tris(4-tert-butylphenyl)-5-phenyl-3,5,7,13-tetraza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene.

Molecular Properties

• Compound Name: 10-(1-adamantyl)-17-tert-butyl-4,7,13-tris(4-tert-butylphenyl)-5-phenyl-3,5,7,13-tetraza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene
• PubChem CID: 163841661
• Molecular Formula: C65H73BN4
• Molecular Weight: 921.14 g/mol
• Exact Mass: 920.59
• IUPAC Name: 10-(1-adamantyl)-17-tert-butyl-4,7,13-tris(4-tert-butylphenyl)-5-phenyl-3,5,7,13-tetraza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene
• SMILES: CC(C)(C)c1ccc(-c2nc3c(n2-c2ccccc2)N(c2ccc(C(C)(C)C)cc2)c2cc(C45CC6CC(CC(C6)C4)C5)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C65H73BN4/c1-61(2,3)45-20-18-44(19-21-45)59-67-58-60(70(59)50-16-14-13-15-17-50)69(52-29-24-47(25-30-52)63(7,8)9)56-37-49(65-38-41-32-42(39-65)34-43(33-41)40-65)36-55-57(56)66(58)53-35-48(64(10,11)12)26-31-54(53)68(55)51-27-22-46(23-28-51)62(4,5)6/h13-31,35-37,41-43H,32-34,38-40H2,1-12H3
• InChIKey: UOFQUPQILFSQRX-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.14
LogP ≤ 5	15.28
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 10-(1-adamantyl)-17-tert-butyl-4,7,13-tris(4-tert-butylphenyl)-5-phenyl-3,5,7,13-tetraza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

The IUPAC name of 10-(1-adamantyl)-17-tert-butyl-4,7,13-tris(4-tert-butylphenyl)-5-phenyl-3,5,7,13-tetraza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene (CID 163841661) is 10-(1-adamantyl)-17-tert-butyl-4,7,13-tris(4-tert-butylphenyl)-5-phenyl-3,5,7,13-tetraza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene.

What is the SMILES notation for 10-(1-adamantyl)-17-tert-butyl-4,7,13-tris(4-tert-butylphenyl)-5-phenyl-3,5,7,13-tetraza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

The canonical SMILES for 10-(1-adamantyl)-17-tert-butyl-4,7,13-tris(4-tert-butylphenyl)-5-phenyl-3,5,7,13-tetraza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene is CC(C)(C)c1ccc(-c2nc3c(n2-c2ccccc2)N(c2ccc(C(C)(C)C)cc2)c2cc(C45CC6CC(CC(C6)C4)C5)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 10-(1-adamantyl)-17-tert-butyl-4,7,13-tris(4-tert-butylphenyl)-5-phenyl-3,5,7,13-tetraza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

The InChIKey is UOFQUPQILFSQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H73BN4/c1-61(2,3)45-20-18-44(19-21-45)59-67-58-60(70(59)50-16-14-13-15-17-50)69(52-29-24-47(25-30-52)63(7,8)9)56-37-49(65-38-41-32-42(39-65)34-43(33-41)40-65)36-55-57(56)66(58)53-35-48(64(10,11)12)26-31-54(53)68(55)51-27-22-46(23-28-51)62(4,5)6/h13-31,35-37,41-43H,32-34,38-40H2,1-12H3.

What are the key properties of 10-(1-adamantyl)-17-tert-butyl-4,7,13-tris(4-tert-butylphenyl)-5-phenyl-3,5,7,13-tetraza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

10-(1-adamantyl)-17-tert-butyl-4,7,13-tris(4-tert-butylphenyl)-5-phenyl-3,5,7,13-tetraza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene has a molecular weight of 921.14 g/mol, XLogP of 15.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(1-adamantyl)-17-tert-butyl-4,7,13-tris(4-tert-butylphenyl)-5-phenyl-3,5,7,13-tetraza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene is sourced from PubChem (CID 163841661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).