48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21,34,34-hexamethyl-3,25-dioxa-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene

C67H61BN2O2 — CID 174119426

About 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21,34,34-hexamethyl-3,25-dioxa-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene

48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21,34,34-hexamethyl-3,25-dioxa-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene (PubChem CID 174119426) has the molecular formula C67H61BN2O2 and a molecular weight of 937.05 g/mol. Its IUPAC name is 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21,34,34-hexamethyl-3,25-dioxa-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene.

Molecular Properties

• Compound Name: 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21,34,34-hexamethyl-3,25-dioxa-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene
• PubChem CID: 174119426
• Molecular Formula: C67H61BN2O2
• Molecular Weight: 937.05 g/mol
• Exact Mass: 936.48
• IUPAC Name: 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21,34,34-hexamethyl-3,25-dioxa-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7oc8ccccc8c7c(c3c64)-c3cc4c(cc32)oc2cc3c(cc24)C(C)(C)CCC3(C)C)-c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C67H61BN2O2/c1-63(2,3)36-21-24-38(25-22-36)70-52-35-56-42(43-31-48-49(34-55(43)71-56)66(9,10)28-27-65(48,7)8)30-45(52)57-58-40-18-14-16-20-54(40)72-62(58)59-44-29-37(64(4,5)6)23-26-51(44)69-53-32-41-39-17-13-15-19-46(39)67(11,12)47(41)33-50(53)68(70)60(57)61(59)69/h13-26,29-35H,27-28H2,1-12H3
• InChIKey: AQNFCZDJOUROBR-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.05
LogP ≤ 5	17.07
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 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21,34,34-hexamethyl-3,25-dioxa-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene?

The IUPAC name of 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21,34,34-hexamethyl-3,25-dioxa-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene (CID 174119426) is 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21,34,34-hexamethyl-3,25-dioxa-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene.

What is the SMILES notation for 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21,34,34-hexamethyl-3,25-dioxa-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene?

The canonical SMILES for 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21,34,34-hexamethyl-3,25-dioxa-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7oc8ccccc8c7c(c3c64)-c3cc4c(cc32)oc2cc3c(cc24)C(C)(C)CCC3(C)C)-c2ccccc2C5(C)C)cc1.

What is the InChIKey of 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21,34,34-hexamethyl-3,25-dioxa-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene?

The InChIKey is AQNFCZDJOUROBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H61BN2O2/c1-63(2,3)36-21-24-38(25-22-36)70-52-35-56-42(43-31-48-49(34-55(43)71-56)66(9,10)28-27-65(48,7)8)30-45(52)57-58-40-18-14-16-20-54(40)72-62(58)59-44-29-37(64(4,5)6)23-26-51(44)69-53-32-41-39-17-13-15-19-46(39)67(11,12)47(41)33-50(53)68(70)60(57)61(59)69/h13-26,29-35H,27-28H2,1-12H3.

What are the key properties of 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21,34,34-hexamethyl-3,25-dioxa-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene?

48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21,34,34-hexamethyl-3,25-dioxa-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene has a molecular weight of 937.05 g/mol, XLogP of 17.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21,34,34-hexamethyl-3,25-dioxa-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene is sourced from PubChem (CID 174119426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).