19-tert-butyl-26-(4-tert-butylphenyl)-N,N-diphenyl-23,30-dioxa-11-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaen-34-amine

C64H48BN3O2S — CID 174125369

About 19-tert-butyl-26-(4-tert-butylphenyl)-N,N-diphenyl-23,30-dioxa-11-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaen-34-amine

19-tert-butyl-26-(4-tert-butylphenyl)-N,N-diphenyl-23,30-dioxa-11-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaen-34-amine (PubChem CID 174125369) has the molecular formula C64H48BN3O2S and a molecular weight of 933.99 g/mol. Its IUPAC name is 19-tert-butyl-26-(4-tert-butylphenyl)-N,N-diphenyl-23,30-dioxa-11-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaen-34-amine.

Molecular Properties

• Compound Name: 19-tert-butyl-26-(4-tert-butylphenyl)-N,N-diphenyl-23,30-dioxa-11-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaen-34-amine
• PubChem CID: 174125369
• Molecular Formula: C64H48BN3O2S
• Molecular Weight: 933.99 g/mol
• Exact Mass: 933.36
• IUPAC Name: 19-tert-butyl-26-(4-tert-butylphenyl)-N,N-diphenyl-23,30-dioxa-11-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaen-34-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4oc5ccc(C(C)(C)C)cc5c4-n4c5cc6sc7ccccc7c6cc5c5ccc(c3c54)-c3cc4c(cc32)oc2ccc(N(c3ccccc3)c3ccccc3)cc24)cc1
• InChI: InChI=1S/C64H48BN3O2S/c1-63(2,3)37-21-24-41(25-22-37)68-53-35-56-49(48-32-42(26-30-54(48)69-56)66(39-15-9-7-10-16-39)40-17-11-8-12-18-40)33-46(53)44-27-28-45-47-34-50-43-19-13-14-20-57(43)71-58(50)36-52(47)67-60(45)59(44)65(68)62-61(67)51-31-38(64(4,5)6)23-29-55(51)70-62/h7-36H,1-6H3
• InChIKey: WSCHHMDVMGINGQ-UHFFFAOYSA-N
• XLogP: 17.10
• TPSA: 37.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.99
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-N,N-diphenyl-23,30-dioxa-11-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaen-34-amine?

The IUPAC name of 19-tert-butyl-26-(4-tert-butylphenyl)-N,N-diphenyl-23,30-dioxa-11-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaen-34-amine (CID 174125369) is 19-tert-butyl-26-(4-tert-butylphenyl)-N,N-diphenyl-23,30-dioxa-11-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaen-34-amine.

What is the SMILES notation for 19-tert-butyl-26-(4-tert-butylphenyl)-N,N-diphenyl-23,30-dioxa-11-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaen-34-amine?

The canonical SMILES for 19-tert-butyl-26-(4-tert-butylphenyl)-N,N-diphenyl-23,30-dioxa-11-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaen-34-amine is CC(C)(C)c1ccc(N2B3c4oc5ccc(C(C)(C)C)cc5c4-n4c5cc6sc7ccccc7c6cc5c5ccc(c3c54)-c3cc4c(cc32)oc2ccc(N(c3ccccc3)c3ccccc3)cc24)cc1.

What is the InChIKey of 19-tert-butyl-26-(4-tert-butylphenyl)-N,N-diphenyl-23,30-dioxa-11-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaen-34-amine?

The InChIKey is WSCHHMDVMGINGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48BN3O2S/c1-63(2,3)37-21-24-41(25-22-37)68-53-35-56-49(48-32-42(26-30-54(48)69-56)66(39-15-9-7-10-16-39)40-17-11-8-12-18-40)33-46(53)44-27-28-45-47-34-50-43-19-13-14-20-57(43)71-58(50)36-52(47)67-60(45)59(44)65(68)62-61(67)51-31-38(64(4,5)6)23-29-55(51)70-62/h7-36H,1-6H3.

What are the key properties of 19-tert-butyl-26-(4-tert-butylphenyl)-N,N-diphenyl-23,30-dioxa-11-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaen-34-amine?

19-tert-butyl-26-(4-tert-butylphenyl)-N,N-diphenyl-23,30-dioxa-11-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaen-34-amine has a molecular weight of 933.99 g/mol, XLogP of 17.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-26-(4-tert-butylphenyl)-N,N-diphenyl-23,30-dioxa-11-thia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaen-34-amine is sourced from PubChem (CID 174125369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).