48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-3,40-dioxa-25-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene

C64H55BN2O2S — CID 174119431

About 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-3,40-dioxa-25-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene

48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-3,40-dioxa-25-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene (PubChem CID 174119431) has the molecular formula C64H55BN2O2S and a molecular weight of 927.04 g/mol. Its IUPAC name is 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-3,40-dioxa-25-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene.

Molecular Properties

• Compound Name: 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-3,40-dioxa-25-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene
• PubChem CID: 174119431
• Molecular Formula: C64H55BN2O2S
• Molecular Weight: 927.04 g/mol
• Exact Mass: 926.41
• IUPAC Name: 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-3,40-dioxa-25-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7oc8ccccc8c7c(c3c64)-c3cc4c(cc32)sc2cc3c(cc24)C(C)(C)CCC3(C)C)oc2ccccc25)cc1
• InChI: InChI=1S/C64H55BN2O2S/c1-61(2,3)34-19-22-36(23-20-34)67-48-33-54-40(41-29-44-45(31-53(41)70-54)64(9,10)26-25-63(44,7)8)28-43(48)55-56-38-16-12-14-18-51(38)69-60(56)57-42-27-35(62(4,5)6)21-24-47(42)66-49-32-52-39(37-15-11-13-17-50(37)68-52)30-46(49)65(67)58(55)59(57)66/h11-24,27-33H,25-26H2,1-10H3
• InChIKey: SQAUKIWUFVNXLX-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.04
LogP ≤ 5	17.13
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-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-3,40-dioxa-25-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene?

The IUPAC name of 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-3,40-dioxa-25-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene (CID 174119431) is 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-3,40-dioxa-25-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene.

What is the SMILES notation for 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-3,40-dioxa-25-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene?

The canonical SMILES for 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-3,40-dioxa-25-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7oc8ccccc8c7c(c3c64)-c3cc4c(cc32)sc2cc3c(cc24)C(C)(C)CCC3(C)C)oc2ccccc25)cc1.

What is the InChIKey of 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-3,40-dioxa-25-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene?

The InChIKey is SQAUKIWUFVNXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H55BN2O2S/c1-61(2,3)34-19-22-36(23-20-34)67-48-33-54-40(41-29-44-45(31-53(41)70-54)64(9,10)26-25-63(44,7)8)28-43(48)55-56-38-16-12-14-18-51(38)69-60(56)57-42-27-35(62(4,5)6)21-24-47(42)66-49-32-52-39(37-15-11-13-17-50(37)68-52)30-46(49)65(67)58(55)59(57)66/h11-24,27-33H,25-26H2,1-10H3.

What are the key properties of 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-3,40-dioxa-25-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene?

48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-3,40-dioxa-25-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene has a molecular weight of 927.04 g/mol, XLogP of 17.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-3,40-dioxa-25-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene is sourced from PubChem (CID 174119431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).