22-(4-tert-butyl-2-phenylphenyl)-19-methyl-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

C49H35BN2S3 — CID 174125829

About 22-(4-tert-butyl-2-phenylphenyl)-19-methyl-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-methyl-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 174125829) has the molecular formula C49H35BN2S3 and a molecular weight of 758.85 g/mol. Its IUPAC name is 22-(4-tert-butyl-2-phenylphenyl)-19-methyl-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-methyl-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: 174125829
• Molecular Formula: C49H35BN2S3
• Molecular Weight: 758.85 g/mol
• Exact Mass: 758.21
• IUPAC Name: 22-(4-tert-butyl-2-phenylphenyl)-19-methyl-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: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3n1c3sc5ccccc5c3c3cccc-2c31)Sc1ccccc1S4
• InChI: InChI=1S/C49H35BN2S3/c1-28-23-35-31-16-12-17-33-45-32-15-8-9-18-40(32)55-48(45)52(47(31)33)50-36-26-43-44(54-42-20-11-10-19-41(42)53-43)27-38(36)51(39(24-28)46(35)50)37-22-21-30(49(2,3)4)25-34(37)29-13-6-5-7-14-29/h5-27H,1-4H3
• InChIKey: ITUHOOXOFXPDOW-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 8.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.85
LogP ≤ 5	13.32
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-methyl-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-methyl-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 174125829) is 22-(4-tert-butyl-2-phenylphenyl)-19-methyl-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-methyl-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-methyl-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 Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3n1c3sc5ccccc5c3c3cccc-2c31)Sc1ccccc1S4.

What is the InChIKey of 22-(4-tert-butyl-2-phenylphenyl)-19-methyl-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 ITUHOOXOFXPDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35BN2S3/c1-28-23-35-31-16-12-17-33-45-32-15-8-9-18-40(32)55-48(45)52(47(31)33)50-36-26-43-44(54-42-20-11-10-19-41(42)53-43)27-38(36)51(39(24-28)46(35)50)37-22-21-30(49(2,3)4)25-34(37)29-13-6-5-7-14-29/h5-27H,1-4H3.

What are the key properties of 22-(4-tert-butyl-2-phenylphenyl)-19-methyl-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-methyl-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 758.85 g/mol, XLogP of 13.32, 2 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-methyl-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 174125829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).