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

C69H78BN3O — CID 163775558

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

10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-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 163775558) has the molecular formula C69H78BN3O and a molecular weight of 976.21 g/mol. Its IUPAC name is 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-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: 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-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: 163775558
• Molecular Formula: C69H78BN3O
• Molecular Weight: 976.21 g/mol
• Exact Mass: 975.62
• IUPAC Name: 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-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(-c2ccc(-c3nc4c(o3)N(c3ccc(C(C)(C)C)cc3-c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc5c3B4c3cc(C(C)(C)C)ccc3N5c3ccc(C(C)(C)C)cc3)cc2)cc1
• InChI: InChI=1S/C69H78BN3O/c1-64(2,3)47-27-23-44(24-28-47)43-19-21-46(22-20-43)62-71-61-63(74-62)73(56-37-33-50(67(10,11)12)39-54(56)45-25-29-48(30-26-45)65(4,5)6)59-42-52(69(16,17)18)41-58-60(59)70(61)55-40-51(68(13,14)15)34-38-57(55)72(58)53-35-31-49(32-36-53)66(7,8)9/h19-42H,1-18H3
• InChIKey: OZNORRNYZRMNFT-UHFFFAOYSA-N
• XLogP: 17.54
• TPSA: 32.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.21
LogP ≤ 5	17.54
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 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-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 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-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 163775558) is 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-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 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-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 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-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(-c2ccc(-c3nc4c(o3)N(c3ccc(C(C)(C)C)cc3-c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc5c3B4c3cc(C(C)(C)C)ccc3N5c3ccc(C(C)(C)C)cc3)cc2)cc1.

What is the InChIKey of 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-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 OZNORRNYZRMNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H78BN3O/c1-64(2,3)47-27-23-44(24-28-47)43-19-21-46(22-20-43)62-71-61-63(74-62)73(56-37-33-50(67(10,11)12)39-54(56)45-25-29-48(30-26-45)65(4,5)6)59-42-52(69(16,17)18)41-58-60(59)70(61)55-40-51(68(13,14)15)34-38-57(55)72(58)53-35-31-49(32-36-53)66(7,8)9/h19-42H,1-18H3.

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

10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-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 976.21 g/mol, XLogP of 17.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-5-oxa-3,7,13-triaza-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 163775558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).