48-tert-butyl-18,18,21,21-tetramethyl-29-(4-phenylphenyl)-9,25-dioxa-34-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene

C66H51BN2O2S — CID 174132273

About 48-tert-butyl-18,18,21,21-tetramethyl-29-(4-phenylphenyl)-9,25-dioxa-34-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene

48-tert-butyl-18,18,21,21-tetramethyl-29-(4-phenylphenyl)-9,25-dioxa-34-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene (PubChem CID 174132273) has the molecular formula C66H51BN2O2S and a molecular weight of 947.03 g/mol. Its IUPAC name is 48-tert-butyl-18,18,21,21-tetramethyl-29-(4-phenylphenyl)-9,25-dioxa-34-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene.

Molecular Properties

• Compound Name: 48-tert-butyl-18,18,21,21-tetramethyl-29-(4-phenylphenyl)-9,25-dioxa-34-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene
• PubChem CID: 174132273
• Molecular Formula: C66H51BN2O2S
• Molecular Weight: 947.03 g/mol
• Exact Mass: 946.38
• IUPAC Name: 48-tert-butyl-18,18,21,21-tetramethyl-29-(4-phenylphenyl)-9,25-dioxa-34-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1c3c(oc4ccccc43)c3c4c1n2-c1cc2c(cc1B4N(c1ccc(-c4ccccc4)cc1)c1cc4oc5cc6c(cc5c4cc1-3)C(C)(C)CCC6(C)C)sc1ccccc12
• InChI: InChI=1S/C66H51BN2O2S/c1-64(2,3)38-23-26-50-45(29-38)58-59-41-18-11-13-19-53(41)71-63(59)60-46-30-42-43-31-47-48(66(6,7)28-27-65(47,4)5)33-54(43)70-55(42)35-51(46)69(39-24-21-37(22-25-39)36-15-9-8-10-16-36)67-49-34-57-44(40-17-12-14-20-56(40)72-57)32-52(49)68(50)62(58)61(60)67/h8-26,29-35H,27-28H2,1-7H3
• InChIKey: HDFWGTNZETWRKE-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.03
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 48-tert-butyl-18,18,21,21-tetramethyl-29-(4-phenylphenyl)-9,25-dioxa-34-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene?

The IUPAC name of 48-tert-butyl-18,18,21,21-tetramethyl-29-(4-phenylphenyl)-9,25-dioxa-34-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene (CID 174132273) is 48-tert-butyl-18,18,21,21-tetramethyl-29-(4-phenylphenyl)-9,25-dioxa-34-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene.

What is the SMILES notation for 48-tert-butyl-18,18,21,21-tetramethyl-29-(4-phenylphenyl)-9,25-dioxa-34-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene?

The canonical SMILES for 48-tert-butyl-18,18,21,21-tetramethyl-29-(4-phenylphenyl)-9,25-dioxa-34-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene is CC(C)(C)c1ccc2c(c1)c1c3c(oc4ccccc43)c3c4c1n2-c1cc2c(cc1B4N(c1ccc(-c4ccccc4)cc1)c1cc4oc5cc6c(cc5c4cc1-3)C(C)(C)CCC6(C)C)sc1ccccc12.

What is the InChIKey of 48-tert-butyl-18,18,21,21-tetramethyl-29-(4-phenylphenyl)-9,25-dioxa-34-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene?

The InChIKey is HDFWGTNZETWRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H51BN2O2S/c1-64(2,3)38-23-26-50-45(29-38)58-59-41-18-11-13-19-53(41)71-63(59)60-46-30-42-43-31-47-48(66(6,7)28-27-65(47,4)5)33-54(43)70-55(42)35-51(46)69(39-24-21-37(22-25-39)36-15-9-8-10-16-36)67-49-34-57-44(40-17-12-14-20-56(40)72-57)32-52(49)68(50)62(58)61(60)67/h8-26,29-35H,27-28H2,1-7H3.

What are the key properties of 48-tert-butyl-18,18,21,21-tetramethyl-29-(4-phenylphenyl)-9,25-dioxa-34-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene?

48-tert-butyl-18,18,21,21-tetramethyl-29-(4-phenylphenyl)-9,25-dioxa-34-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene has a molecular weight of 947.03 g/mol, XLogP of 17.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 48-tert-butyl-18,18,21,21-tetramethyl-29-(4-phenylphenyl)-9,25-dioxa-34-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene is sourced from PubChem (CID 174132273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).