22-(4-tert-butyl-2-phenylphenyl)-26,26,33,33-tetramethyl-N,N-diphenyl-4-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaen-19-amine

C66H54BN3S — CID 174125903

About 22-(4-tert-butyl-2-phenylphenyl)-26,26,33,33-tetramethyl-N,N-diphenyl-4-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaen-19-amine

22-(4-tert-butyl-2-phenylphenyl)-26,26,33,33-tetramethyl-N,N-diphenyl-4-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaen-19-amine (PubChem CID 174125903) has the molecular formula C66H54BN3S and a molecular weight of 932.06 g/mol. Its IUPAC name is 22-(4-tert-butyl-2-phenylphenyl)-26,26,33,33-tetramethyl-N,N-diphenyl-4-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaen-19-amine.

Molecular Properties

• Compound Name: 22-(4-tert-butyl-2-phenylphenyl)-26,26,33,33-tetramethyl-N,N-diphenyl-4-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaen-19-amine
• PubChem CID: 174125903
• Molecular Formula: C66H54BN3S
• Molecular Weight: 932.06 g/mol
• Exact Mass: 931.41
• IUPAC Name: 22-(4-tert-butyl-2-phenylphenyl)-26,26,33,33-tetramethyl-N,N-diphenyl-4-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaen-19-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc(N(c6ccccc6)c6ccccc6)cc52)-c2cccc5c6c7ccccc7sc6n3c25)C(C)(C)c2ccccc2C4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C66H54BN3S/c1-64(2,3)42-34-35-56(49(36-42)41-22-11-8-12-23-41)69-57-40-54-53(65(4,5)51-31-18-19-32-52(51)66(54,6)7)39-55(57)67-61-50(37-45(38-58(61)69)68(43-24-13-9-14-25-43)44-26-15-10-16-27-44)46-29-21-30-48-60-47-28-17-20-33-59(47)71-63(60)70(67)62(46)48/h8-40H,1-7H3
• InChIKey: URMJLHFFNYISOL-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.06
LogP ≤ 5	16.83
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 22-(4-tert-butyl-2-phenylphenyl)-26,26,33,33-tetramethyl-N,N-diphenyl-4-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaen-19-amine?

The IUPAC name of 22-(4-tert-butyl-2-phenylphenyl)-26,26,33,33-tetramethyl-N,N-diphenyl-4-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaen-19-amine (CID 174125903) is 22-(4-tert-butyl-2-phenylphenyl)-26,26,33,33-tetramethyl-N,N-diphenyl-4-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaen-19-amine.

What is the SMILES notation for 22-(4-tert-butyl-2-phenylphenyl)-26,26,33,33-tetramethyl-N,N-diphenyl-4-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaen-19-amine?

The canonical SMILES for 22-(4-tert-butyl-2-phenylphenyl)-26,26,33,33-tetramethyl-N,N-diphenyl-4-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaen-19-amine is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc(N(c6ccccc6)c6ccccc6)cc52)-c2cccc5c6c7ccccc7sc6n3c25)C(C)(C)c2ccccc2C4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 22-(4-tert-butyl-2-phenylphenyl)-26,26,33,33-tetramethyl-N,N-diphenyl-4-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaen-19-amine?

The InChIKey is URMJLHFFNYISOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54BN3S/c1-64(2,3)42-34-35-56(49(36-42)41-22-11-8-12-23-41)69-57-40-54-53(65(4,5)51-31-18-19-32-52(51)66(54,6)7)39-55(57)67-61-50(37-45(38-58(61)69)68(43-24-13-9-14-25-43)44-26-15-10-16-27-44)46-29-21-30-48-60-47-28-17-20-33-59(47)71-63(60)70(67)62(46)48/h8-40H,1-7H3.

What are the key properties of 22-(4-tert-butyl-2-phenylphenyl)-26,26,33,33-tetramethyl-N,N-diphenyl-4-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaen-19-amine?

22-(4-tert-butyl-2-phenylphenyl)-26,26,33,33-tetramethyl-N,N-diphenyl-4-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaen-19-amine has a molecular weight of 932.06 g/mol, XLogP of 16.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-tert-butyl-2-phenylphenyl)-26,26,33,33-tetramethyl-N,N-diphenyl-4-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaen-19-amine is sourced from PubChem (CID 174125903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).