19-tert-butyl-26-(4-tert-butylphenyl)-33,33,36,36-tetramethyl-23,40-dioxa-5-thia-15,26-diaza-25-boratridecacyclo[23.21.2.02,14.04,12.06,11.015,47.016,24.017,22.027,43.029,41.030,39.032,37.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16(24),17(22),18,20,27(43),28,30,32(37),38,41,44(48),45-nonadecaene

C60H53BN2O2S — CID 174125357

About 19-tert-butyl-26-(4-tert-butylphenyl)-33,33,36,36-tetramethyl-23,40-dioxa-5-thia-15,26-diaza-25-boratridecacyclo[23.21.2.02,14.04,12.06,11.015,47.016,24.017,22.027,43.029,41.030,39.032,37.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16(24),17(22),18,20,27(43),28,30,32(37),38,41,44(48),45-nonadecaene

19-tert-butyl-26-(4-tert-butylphenyl)-33,33,36,36-tetramethyl-23,40-dioxa-5-thia-15,26-diaza-25-boratridecacyclo[23.21.2.02,14.04,12.06,11.015,47.016,24.017,22.027,43.029,41.030,39.032,37.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16(24),17(22),18,20,27(43),28,30,32(37),38,41,44(48),45-nonadecaene (PubChem CID 174125357) has the molecular formula C60H53BN2O2S and a molecular weight of 876.98 g/mol. Its IUPAC name is 19-tert-butyl-26-(4-tert-butylphenyl)-33,33,36,36-tetramethyl-23,40-dioxa-5-thia-15,26-diaza-25-boratridecacyclo[23.21.2.02,14.04,12.06,11.015,47.016,24.017,22.027,43.029,41.030,39.032,37.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16(24),17(22),18,20,27(43),28,30,32(37),38,41,44(48),45-nonadecaene.

Molecular Properties

• Compound Name: 19-tert-butyl-26-(4-tert-butylphenyl)-33,33,36,36-tetramethyl-23,40-dioxa-5-thia-15,26-diaza-25-boratridecacyclo[23.21.2.02,14.04,12.06,11.015,47.016,24.017,22.027,43.029,41.030,39.032,37.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16(24),17(22),18,20,27(43),28,30,32(37),38,41,44(48),45-nonadecaene
• PubChem CID: 174125357
• Molecular Formula: C60H53BN2O2S
• Molecular Weight: 876.98 g/mol
• Exact Mass: 876.39
• IUPAC Name: 19-tert-butyl-26-(4-tert-butylphenyl)-33,33,36,36-tetramethyl-23,40-dioxa-5-thia-15,26-diaza-25-boratridecacyclo[23.21.2.02,14.04,12.06,11.015,47.016,24.017,22.027,43.029,41.030,39.032,37.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16(24),17(22),18,20,27(43),28,30,32(37),38,41,44(48),45-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4oc5ccc(C(C)(C)C)cc5c4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4oc5cc7c(cc5c4cc32)C(C)(C)CCC7(C)C)sc2ccccc26)cc1
• InChI: InChI=1S/C60H53BN2O2S/c1-57(2,3)32-15-18-34(19-16-32)63-47-27-41-40-26-44-45(60(9,10)24-23-59(44,7)8)31-50(40)64-49(41)29-38(47)36-20-21-37-39-30-52-42(35-13-11-12-14-51(35)66-52)28-46(39)62-54(37)53(36)61(63)56-55(62)43-25-33(58(4,5)6)17-22-48(43)65-56/h11-22,25-31H,23-24H2,1-10H3
• InChIKey: KHDOEWBFWIVODQ-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.98
LogP ≤ 5	15.98
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 19-tert-butyl-26-(4-tert-butylphenyl)-33,33,36,36-tetramethyl-23,40-dioxa-5-thia-15,26-diaza-25-boratridecacyclo[23.21.2.02,14.04,12.06,11.015,47.016,24.017,22.027,43.029,41.030,39.032,37.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16(24),17(22),18,20,27(43),28,30,32(37),38,41,44(48),45-nonadecaene?

The IUPAC name of 19-tert-butyl-26-(4-tert-butylphenyl)-33,33,36,36-tetramethyl-23,40-dioxa-5-thia-15,26-diaza-25-boratridecacyclo[23.21.2.02,14.04,12.06,11.015,47.016,24.017,22.027,43.029,41.030,39.032,37.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16(24),17(22),18,20,27(43),28,30,32(37),38,41,44(48),45-nonadecaene (CID 174125357) is 19-tert-butyl-26-(4-tert-butylphenyl)-33,33,36,36-tetramethyl-23,40-dioxa-5-thia-15,26-diaza-25-boratridecacyclo[23.21.2.02,14.04,12.06,11.015,47.016,24.017,22.027,43.029,41.030,39.032,37.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16(24),17(22),18,20,27(43),28,30,32(37),38,41,44(48),45-nonadecaene.

What is the SMILES notation for 19-tert-butyl-26-(4-tert-butylphenyl)-33,33,36,36-tetramethyl-23,40-dioxa-5-thia-15,26-diaza-25-boratridecacyclo[23.21.2.02,14.04,12.06,11.015,47.016,24.017,22.027,43.029,41.030,39.032,37.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16(24),17(22),18,20,27(43),28,30,32(37),38,41,44(48),45-nonadecaene?

The canonical SMILES for 19-tert-butyl-26-(4-tert-butylphenyl)-33,33,36,36-tetramethyl-23,40-dioxa-5-thia-15,26-diaza-25-boratridecacyclo[23.21.2.02,14.04,12.06,11.015,47.016,24.017,22.027,43.029,41.030,39.032,37.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16(24),17(22),18,20,27(43),28,30,32(37),38,41,44(48),45-nonadecaene is CC(C)(C)c1ccc(N2B3c4oc5ccc(C(C)(C)C)cc5c4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4oc5cc7c(cc5c4cc32)C(C)(C)CCC7(C)C)sc2ccccc26)cc1.

What is the InChIKey of 19-tert-butyl-26-(4-tert-butylphenyl)-33,33,36,36-tetramethyl-23,40-dioxa-5-thia-15,26-diaza-25-boratridecacyclo[23.21.2.02,14.04,12.06,11.015,47.016,24.017,22.027,43.029,41.030,39.032,37.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16(24),17(22),18,20,27(43),28,30,32(37),38,41,44(48),45-nonadecaene?

The InChIKey is KHDOEWBFWIVODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H53BN2O2S/c1-57(2,3)32-15-18-34(19-16-32)63-47-27-41-40-26-44-45(60(9,10)24-23-59(44,7)8)31-50(40)64-49(41)29-38(47)36-20-21-37-39-30-52-42(35-13-11-12-14-51(35)66-52)28-46(39)62-54(37)53(36)61(63)56-55(62)43-25-33(58(4,5)6)17-22-48(43)65-56/h11-22,25-31H,23-24H2,1-10H3.

What are the key properties of 19-tert-butyl-26-(4-tert-butylphenyl)-33,33,36,36-tetramethyl-23,40-dioxa-5-thia-15,26-diaza-25-boratridecacyclo[23.21.2.02,14.04,12.06,11.015,47.016,24.017,22.027,43.029,41.030,39.032,37.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16(24),17(22),18,20,27(43),28,30,32(37),38,41,44(48),45-nonadecaene?

19-tert-butyl-26-(4-tert-butylphenyl)-33,33,36,36-tetramethyl-23,40-dioxa-5-thia-15,26-diaza-25-boratridecacyclo[23.21.2.02,14.04,12.06,11.015,47.016,24.017,22.027,43.029,41.030,39.032,37.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16(24),17(22),18,20,27(43),28,30,32(37),38,41,44(48),45-nonadecaene has a molecular weight of 876.98 g/mol, XLogP of 15.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-26-(4-tert-butylphenyl)-33,33,36,36-tetramethyl-23,40-dioxa-5-thia-15,26-diaza-25-boratridecacyclo[23.21.2.02,14.04,12.06,11.015,47.016,24.017,22.027,43.029,41.030,39.032,37.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16(24),17(22),18,20,27(43),28,30,32(37),38,41,44(48),45-nonadecaene is sourced from PubChem (CID 174125357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).