22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-26,33-dioxa-10-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.04,9.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),4,6,8,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene

C54H37BN2O2S — CID 174125876

About 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-26,33-dioxa-10-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.04,9.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),4,6,8,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene

22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-26,33-dioxa-10-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.04,9.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),4,6,8,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene (PubChem CID 174125876) has the molecular formula C54H37BN2O2S and a molecular weight of 788.78 g/mol. Its IUPAC name is 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-26,33-dioxa-10-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.04,9.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),4,6,8,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene.

Molecular Properties

• Compound Name: 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-26,33-dioxa-10-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.04,9.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),4,6,8,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene
• PubChem CID: 174125876
• Molecular Formula: C54H37BN2O2S
• Molecular Weight: 788.78 g/mol
• Exact Mass: 788.27
• IUPAC Name: 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-26,33-dioxa-10-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.04,9.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),4,6,8,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc(-c6ccccc6)cc52)-c2cccc5c6sc7ccccc7c6n3c25)Oc2ccccc2O4)c(-c2ccccc2)c1
• InChI: InChI=1S/C54H37BN2O2S/c1-54(2,3)35-25-26-42(39(29-35)33-17-8-5-9-18-33)56-43-31-48-47(58-45-22-11-12-23-46(45)59-48)30-41(43)55-50-40(27-34(28-44(50)56)32-15-6-4-7-16-32)36-20-14-21-38-51(36)57(55)52-37-19-10-13-24-49(37)60-53(38)52/h4-31H,1-3H3
• InChIKey: UWUCJSJKNGJSSR-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 26.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.78
LogP ≤ 5	13.96
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 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-26,33-dioxa-10-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.04,9.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),4,6,8,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene?

The IUPAC name of 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-26,33-dioxa-10-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.04,9.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),4,6,8,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene (CID 174125876) is 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-26,33-dioxa-10-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.04,9.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),4,6,8,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene.

What is the SMILES notation for 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-26,33-dioxa-10-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.04,9.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),4,6,8,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene?

The canonical SMILES for 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-26,33-dioxa-10-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.04,9.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),4,6,8,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc(-c6ccccc6)cc52)-c2cccc5c6sc7ccccc7c6n3c25)Oc2ccccc2O4)c(-c2ccccc2)c1.

What is the InChIKey of 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-26,33-dioxa-10-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.04,9.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),4,6,8,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene?

The InChIKey is UWUCJSJKNGJSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37BN2O2S/c1-54(2,3)35-25-26-42(39(29-35)33-17-8-5-9-18-33)56-43-31-48-47(58-45-22-11-12-23-46(45)59-48)30-41(43)55-50-40(27-34(28-44(50)56)32-15-6-4-7-16-32)36-20-14-21-38-51(36)57(55)52-37-19-10-13-24-49(37)60-53(38)52/h4-31H,1-3H3.

What are the key properties of 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-26,33-dioxa-10-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.04,9.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),4,6,8,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene?

22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-26,33-dioxa-10-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.04,9.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),4,6,8,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene has a molecular weight of 788.78 g/mol, XLogP of 13.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-26,33-dioxa-10-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.04,9.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),4,6,8,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene is sourced from PubChem (CID 174125876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).