15-(4-tert-butyl-2-phenylphenyl)-11,31-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,12.05,10.016,40.018,23.030,38.032,37.039,41]hentetraconta-2,4(12),5,7,9,13,16,18,20,22,24(40),25,27,29(41),30(38),32,34,36-octadecaene

C52H35BN2S2 — CID 174126686

About 15-(4-tert-butyl-2-phenylphenyl)-11,31-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,12.05,10.016,40.018,23.030,38.032,37.039,41]hentetraconta-2,4(12),5,7,9,13,16,18,20,22,24(40),25,27,29(41),30(38),32,34,36-octadecaene

15-(4-tert-butyl-2-phenylphenyl)-11,31-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,12.05,10.016,40.018,23.030,38.032,37.039,41]hentetraconta-2,4(12),5,7,9,13,16,18,20,22,24(40),25,27,29(41),30(38),32,34,36-octadecaene (PubChem CID 174126686) has the molecular formula C52H35BN2S2 and a molecular weight of 762.81 g/mol. Its IUPAC name is 15-(4-tert-butyl-2-phenylphenyl)-11,31-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,12.05,10.016,40.018,23.030,38.032,37.039,41]hentetraconta-2,4(12),5,7,9,13,16,18,20,22,24(40),25,27,29(41),30(38),32,34,36-octadecaene.

Molecular Properties

• Compound Name: 15-(4-tert-butyl-2-phenylphenyl)-11,31-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,12.05,10.016,40.018,23.030,38.032,37.039,41]hentetraconta-2,4(12),5,7,9,13,16,18,20,22,24(40),25,27,29(41),30(38),32,34,36-octadecaene
• PubChem CID: 174126686
• Molecular Formula: C52H35BN2S2
• Molecular Weight: 762.81 g/mol
• Exact Mass: 762.23
• IUPAC Name: 15-(4-tert-butyl-2-phenylphenyl)-11,31-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,12.05,10.016,40.018,23.030,38.032,37.039,41]hentetraconta-2,4(12),5,7,9,13,16,18,20,22,24(40),25,27,29(41),30(38),32,34,36-octadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4sc5ccccc5c4cc3B3c4c2cc2ccccc2c4-c2cccc4c5sc6ccccc6c5n3c24)c(-c2ccccc2)c1
• InChI: InChI=1S/C52H35BN2S2/c1-52(2,3)32-24-25-41(38(27-32)30-14-5-4-6-15-30)54-42-29-46-39(34-18-9-11-22-44(34)56-46)28-40(42)53-48-43(54)26-31-16-7-8-17-33(31)47(48)36-20-13-21-37-49(36)55(53)50-35-19-10-12-23-45(35)57-51(37)50/h4-29H,1-3H3
• InChIKey: DDAMATZZYVMQSE-UHFFFAOYSA-N
• XLogP: 13.91
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.81
LogP ≤ 5	13.91
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 15-(4-tert-butyl-2-phenylphenyl)-11,31-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,12.05,10.016,40.018,23.030,38.032,37.039,41]hentetraconta-2,4(12),5,7,9,13,16,18,20,22,24(40),25,27,29(41),30(38),32,34,36-octadecaene?

The IUPAC name of 15-(4-tert-butyl-2-phenylphenyl)-11,31-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,12.05,10.016,40.018,23.030,38.032,37.039,41]hentetraconta-2,4(12),5,7,9,13,16,18,20,22,24(40),25,27,29(41),30(38),32,34,36-octadecaene (CID 174126686) is 15-(4-tert-butyl-2-phenylphenyl)-11,31-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,12.05,10.016,40.018,23.030,38.032,37.039,41]hentetraconta-2,4(12),5,7,9,13,16,18,20,22,24(40),25,27,29(41),30(38),32,34,36-octadecaene.

What is the SMILES notation for 15-(4-tert-butyl-2-phenylphenyl)-11,31-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,12.05,10.016,40.018,23.030,38.032,37.039,41]hentetraconta-2,4(12),5,7,9,13,16,18,20,22,24(40),25,27,29(41),30(38),32,34,36-octadecaene?

The canonical SMILES for 15-(4-tert-butyl-2-phenylphenyl)-11,31-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,12.05,10.016,40.018,23.030,38.032,37.039,41]hentetraconta-2,4(12),5,7,9,13,16,18,20,22,24(40),25,27,29(41),30(38),32,34,36-octadecaene is CC(C)(C)c1ccc(N2c3cc4sc5ccccc5c4cc3B3c4c2cc2ccccc2c4-c2cccc4c5sc6ccccc6c5n3c24)c(-c2ccccc2)c1.

What is the InChIKey of 15-(4-tert-butyl-2-phenylphenyl)-11,31-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,12.05,10.016,40.018,23.030,38.032,37.039,41]hentetraconta-2,4(12),5,7,9,13,16,18,20,22,24(40),25,27,29(41),30(38),32,34,36-octadecaene?

The InChIKey is DDAMATZZYVMQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35BN2S2/c1-52(2,3)32-24-25-41(38(27-32)30-14-5-4-6-15-30)54-42-29-46-39(34-18-9-11-22-44(34)56-46)28-40(42)53-48-43(54)26-31-16-7-8-17-33(31)47(48)36-20-13-21-37-49(36)55(53)50-35-19-10-12-23-45(35)57-51(37)50/h4-29H,1-3H3.

What are the key properties of 15-(4-tert-butyl-2-phenylphenyl)-11,31-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,12.05,10.016,40.018,23.030,38.032,37.039,41]hentetraconta-2,4(12),5,7,9,13,16,18,20,22,24(40),25,27,29(41),30(38),32,34,36-octadecaene?

15-(4-tert-butyl-2-phenylphenyl)-11,31-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,12.05,10.016,40.018,23.030,38.032,37.039,41]hentetraconta-2,4(12),5,7,9,13,16,18,20,22,24(40),25,27,29(41),30(38),32,34,36-octadecaene has a molecular weight of 762.81 g/mol, XLogP of 13.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-2-phenylphenyl)-11,31-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,12.05,10.016,40.018,23.030,38.032,37.039,41]hentetraconta-2,4(12),5,7,9,13,16,18,20,22,24(40),25,27,29(41),30(38),32,34,36-octadecaene is sourced from PubChem (CID 174126686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).