22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene

C41H41BN2O2 — CID 171049834

About 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene

22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene (PubChem CID 171049834) has the molecular formula C41H41BN2O2 and a molecular weight of 604.60 g/mol. Its IUPAC name is 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 171049834
• Molecular Formula: C41H41BN2O2
• Molecular Weight: 604.60 g/mol
• Exact Mass: 604.33
• IUPAC Name: 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1c(ccc4c1OCCO4)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C41H41BN2O2/c1-26-23-34-37-35(24-26)44(29-11-9-8-10-12-29)38-31(18-20-36-39(38)46-22-21-45-36)42(37)32-25-28(41(5,6)7)15-19-33(32)43(34)30-16-13-27(14-17-30)40(2,3)4/h8-20,23-25H,21-22H2,1-7H3
• InChIKey: IUCQWHQIPOFXDC-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	8.44
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 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene (CID 171049834) is 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene is Cc1cc2c3c(c1)N(c1ccccc1)c1c(ccc4c1OCCO4)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene?

The InChIKey is IUCQWHQIPOFXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41BN2O2/c1-26-23-34-37-35(24-26)44(29-11-9-8-10-12-29)38-31(18-20-36-39(38)46-22-21-45-36)42(37)32-25-28(41(5,6)7)15-19-33(32)43(34)30-16-13-27(14-17-30)40(2,3)4/h8-20,23-25H,21-22H2,1-7H3.

What are the key properties of 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene?

22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene has a molecular weight of 604.60 g/mol, XLogP of 8.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 171049834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).