18-[3,5-bis(4-tert-butylphenyl)phenyl]-15,22-ditert-butyl-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

C62H65BN2O4 — CID 171403690

About 18-[3,5-bis(4-tert-butylphenyl)phenyl]-15,22-ditert-butyl-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

18-[3,5-bis(4-tert-butylphenyl)phenyl]-15,22-ditert-butyl-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (PubChem CID 171403690) has the molecular formula C62H65BN2O4 and a molecular weight of 913.02 g/mol. Its IUPAC name is 18-[3,5-bis(4-tert-butylphenyl)phenyl]-15,22-ditert-butyl-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 18-[3,5-bis(4-tert-butylphenyl)phenyl]-15,22-ditert-butyl-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• PubChem CID: 171403690
• Molecular Formula: C62H65BN2O4
• Molecular Weight: 913.02 g/mol
• Exact Mass: 912.50
• IUPAC Name: 18-[3,5-bis(4-tert-butylphenyl)phenyl]-15,22-ditert-butyl-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• SMILES: CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(N3c4ccc(C(C)(C)C)cc4B4c5cc6c(cc5N(c5ccc7c(c5)OCCO7)c5cc(C(C)(C)C)cc3c54)OCCO6)c2)cc1
• InChI: InChI=1S/C62H65BN2O4/c1-59(2,3)42-17-13-38(14-18-42)40-29-41(39-15-19-43(20-16-39)60(4,5)6)31-47(30-40)65-50-23-21-44(61(7,8)9)32-48(50)63-49-36-56-57(69-28-27-68-56)37-51(49)64(46-22-24-54-55(35-46)67-26-25-66-54)52-33-45(62(10,11)12)34-53(65)58(52)63/h13-24,29-37H,25-28H2,1-12H3
• InChIKey: HWCSXHRXTLXGAH-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.02
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[3,5-bis(4-tert-butylphenyl)phenyl]-15,22-ditert-butyl-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The IUPAC name of 18-[3,5-bis(4-tert-butylphenyl)phenyl]-15,22-ditert-butyl-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (CID 171403690) is 18-[3,5-bis(4-tert-butylphenyl)phenyl]-15,22-ditert-butyl-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

What is the SMILES notation for 18-[3,5-bis(4-tert-butylphenyl)phenyl]-15,22-ditert-butyl-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The canonical SMILES for 18-[3,5-bis(4-tert-butylphenyl)phenyl]-15,22-ditert-butyl-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(N3c4ccc(C(C)(C)C)cc4B4c5cc6c(cc5N(c5ccc7c(c5)OCCO7)c5cc(C(C)(C)C)cc3c54)OCCO6)c2)cc1.

What is the InChIKey of 18-[3,5-bis(4-tert-butylphenyl)phenyl]-15,22-ditert-butyl-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The InChIKey is HWCSXHRXTLXGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H65BN2O4/c1-59(2,3)42-17-13-38(14-18-42)40-29-41(39-15-19-43(20-16-39)60(4,5)6)31-47(30-40)65-50-23-21-44(61(7,8)9)32-48(50)63-49-36-56-57(69-28-27-68-56)37-51(49)64(46-22-24-54-55(35-46)67-26-25-66-54)52-33-45(62(10,11)12)34-53(65)58(52)63/h13-24,29-37H,25-28H2,1-12H3.

What are the key properties of 18-[3,5-bis(4-tert-butylphenyl)phenyl]-15,22-ditert-butyl-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

18-[3,5-bis(4-tert-butylphenyl)phenyl]-15,22-ditert-butyl-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene has a molecular weight of 913.02 g/mol, XLogP of 13.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[3,5-bis(4-tert-butylphenyl)phenyl]-15,22-ditert-butyl-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 171403690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).