20-tert-butyl-8-(4-tert-butylphenyl)-4,11-dimethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

C49H53BN2O — CID 174046193

About 20-tert-butyl-8-(4-tert-butylphenyl)-4,11-dimethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

20-tert-butyl-8-(4-tert-butylphenyl)-4,11-dimethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (PubChem CID 174046193) has the molecular formula C49H53BN2O and a molecular weight of 696.79 g/mol. Its IUPAC name is 20-tert-butyl-8-(4-tert-butylphenyl)-4,11-dimethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

Molecular Properties

• Compound Name: 20-tert-butyl-8-(4-tert-butylphenyl)-4,11-dimethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• PubChem CID: 174046193
• Molecular Formula: C49H53BN2O
• Molecular Weight: 696.79 g/mol
• Exact Mass: 696.43
• IUPAC Name: 20-tert-butyl-8-(4-tert-butylphenyl)-4,11-dimethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• SMILES: Cc1ccc2c(c1)B1c3c(cc(C)cc3N(c3ccc4c(c3)C(C)(C)CC4(C)C)c3oc4ccc(C(C)(C)C)cc4c31)N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C49H53BN2O/c1-29-13-21-39-38(23-29)50-43-35-26-32(47(6,7)8)16-22-42(35)53-45(43)52(34-19-20-36-37(27-34)49(11,12)28-48(36,9)10)41-25-30(2)24-40(44(41)50)51(39)33-17-14-31(15-18-33)46(3,4)5/h13-27H,28H2,1-12H3
• InChIKey: PNJQDZQVWRLMPS-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.79
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-tert-butyl-8-(4-tert-butylphenyl)-4,11-dimethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The IUPAC name of 20-tert-butyl-8-(4-tert-butylphenyl)-4,11-dimethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (CID 174046193) is 20-tert-butyl-8-(4-tert-butylphenyl)-4,11-dimethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

What is the SMILES notation for 20-tert-butyl-8-(4-tert-butylphenyl)-4,11-dimethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The canonical SMILES for 20-tert-butyl-8-(4-tert-butylphenyl)-4,11-dimethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is Cc1ccc2c(c1)B1c3c(cc(C)cc3N(c3ccc4c(c3)C(C)(C)CC4(C)C)c3oc4ccc(C(C)(C)C)cc4c31)N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 20-tert-butyl-8-(4-tert-butylphenyl)-4,11-dimethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The InChIKey is PNJQDZQVWRLMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53BN2O/c1-29-13-21-39-38(23-29)50-43-35-26-32(47(6,7)8)16-22-42(35)53-45(43)52(34-19-20-36-37(27-34)49(11,12)28-48(36,9)10)41-25-30(2)24-40(44(41)50)51(39)33-17-14-31(15-18-33)46(3,4)5/h13-27H,28H2,1-12H3.

What are the key properties of 20-tert-butyl-8-(4-tert-butylphenyl)-4,11-dimethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

20-tert-butyl-8-(4-tert-butylphenyl)-4,11-dimethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene has a molecular weight of 696.79 g/mol, XLogP of 11.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-tert-butyl-8-(4-tert-butylphenyl)-4,11-dimethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is sourced from PubChem (CID 174046193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).