22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-4,26,33-trithia-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-hexadecaene

C54H37BN2S3 — CID 174125890

About 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-4,26,33-trithia-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-hexadecaene

22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-4,26,33-trithia-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-hexadecaene (PubChem CID 174125890) has the molecular formula C54H37BN2S3 and a molecular weight of 820.92 g/mol. Its IUPAC name is 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-4,26,33-trithia-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-hexadecaene.

Molecular Properties

• Compound Name: 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-4,26,33-trithia-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-hexadecaene
• PubChem CID: 174125890
• Molecular Formula: C54H37BN2S3
• Molecular Weight: 820.92 g/mol
• Exact Mass: 820.22
• IUPAC Name: 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-4,26,33-trithia-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-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc(-c6ccccc6)cc52)-c2cccc5c6c7ccccc7sc6n3c25)Sc2ccccc2S4)c(-c2ccccc2)c1
• InChI: InChI=1S/C54H37BN2S3/c1-54(2,3)35-25-26-42(39(29-35)33-17-8-5-9-18-33)56-43-31-49-48(58-46-23-12-13-24-47(46)59-49)30-41(43)55-51-40(27-34(28-44(51)56)32-15-6-4-7-16-32)36-20-14-21-38-50-37-19-10-11-22-45(37)60-53(50)57(55)52(36)38/h4-31H,1-3H3
• InChIKey: MYFLHPCPFOUXRM-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 8.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.92
LogP ≤ 5	14.67
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-4,26,33-trithia-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-hexadecaene?

The IUPAC name of 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-4,26,33-trithia-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-hexadecaene (CID 174125890) is 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-4,26,33-trithia-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-hexadecaene.

What is the SMILES notation for 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-4,26,33-trithia-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-hexadecaene?

The canonical SMILES for 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-4,26,33-trithia-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-hexadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc(-c6ccccc6)cc52)-c2cccc5c6c7ccccc7sc6n3c25)Sc2ccccc2S4)c(-c2ccccc2)c1.

What is the InChIKey of 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-4,26,33-trithia-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-hexadecaene?

The InChIKey is MYFLHPCPFOUXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37BN2S3/c1-54(2,3)35-25-26-42(39(29-35)33-17-8-5-9-18-33)56-43-31-49-48(58-46-23-12-13-24-47(46)59-49)30-41(43)55-51-40(27-34(28-44(51)56)32-15-6-4-7-16-32)36-20-14-21-38-50-37-19-10-11-22-45(37)60-53(50)57(55)52(36)38/h4-31H,1-3H3.

What are the key properties of 22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-4,26,33-trithia-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-hexadecaene?

22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-4,26,33-trithia-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-hexadecaene has a molecular weight of 820.92 g/mol, XLogP of 14.67, 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-4,26,33-trithia-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-hexadecaene is sourced from PubChem (CID 174125890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).