48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-9-oxa-40-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene

C65H57BN2OS — CID 174119910

About 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-9-oxa-40-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene

48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-9-oxa-40-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene (PubChem CID 174119910) has the molecular formula C65H57BN2OS and a molecular weight of 925.06 g/mol. Its IUPAC name is 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-9-oxa-40-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),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-9-oxa-40-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene
• PubChem CID: 174119910
• Molecular Formula: C65H57BN2OS
• Molecular Weight: 925.06 g/mol
• Exact Mass: 924.43
• IUPAC Name: 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-9-oxa-40-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7c(oc8ccccc87)c(c3c64)-c3cc4c(cc32)Cc2cc3c(cc2-4)C(C)(C)CCC3(C)C)sc2ccccc25)cc1
• InChI: InChI=1S/C65H57BN2OS/c1-62(2,3)37-19-22-39(23-20-37)68-51-29-36-27-35-28-47-48(65(9,10)26-25-64(47,7)8)32-43(35)42(36)31-46(51)58-59-60-56(57-41-16-11-13-17-53(41)69-61(57)58)45-30-38(63(4,5)6)21-24-50(45)67(60)52-34-55-44(33-49(52)66(59)68)40-15-12-14-18-54(40)70-55/h11-24,28-34H,25-27H2,1-10H3
• InChIKey: CNWSFXCGTKNFHR-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.06
LogP ≤ 5	16.80
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-tetramethyl-9-oxa-40-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),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-9-oxa-40-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene (CID 174119910) is 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-9-oxa-40-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),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-9-oxa-40-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),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-9-oxa-40-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7c(oc8ccccc87)c(c3c64)-c3cc4c(cc32)Cc2cc3c(cc2-4)C(C)(C)CCC3(C)C)sc2ccccc25)cc1.

What is the InChIKey of 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-9-oxa-40-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene?

The InChIKey is CNWSFXCGTKNFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H57BN2OS/c1-62(2,3)37-19-22-39(23-20-37)68-51-29-36-27-35-28-47-48(65(9,10)26-25-64(47,7)8)32-43(35)42(36)31-46(51)58-59-60-56(57-41-16-11-13-17-53(41)69-61(57)58)45-30-38(63(4,5)6)21-24-50(45)67(60)52-34-55-44(33-49(52)66(59)68)40-15-12-14-18-54(40)70-55/h11-24,28-34H,25-27H2,1-10H3.

What are the key properties of 48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-9-oxa-40-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene?

48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-9-oxa-40-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene has a molecular weight of 925.06 g/mol, XLogP of 16.80, 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-tetramethyl-9-oxa-40-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.034,39.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),34,36,38,42,45(50),46,48-henicosaene is sourced from PubChem (CID 174119910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).