39-(4-tert-butylphenyl)-19-(2-methylphenyl)-5,29-dithia-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.025,40.026,38.028,36.030,35]hentetraconta-2,4(12),6,8,10,13,16,18,20,22(41),23,25(40),26(38),27,30,32,34,36-octadecaene-18-thiol

C53H37BN2S3 — CID 174122849

About 39-(4-tert-butylphenyl)-19-(2-methylphenyl)-5,29-dithia-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.025,40.026,38.028,36.030,35]hentetraconta-2,4(12),6,8,10,13,16,18,20,22(41),23,25(40),26(38),27,30,32,34,36-octadecaene-18-thiol

39-(4-tert-butylphenyl)-19-(2-methylphenyl)-5,29-dithia-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.025,40.026,38.028,36.030,35]hentetraconta-2,4(12),6,8,10,13,16,18,20,22(41),23,25(40),26(38),27,30,32,34,36-octadecaene-18-thiol (PubChem CID 174122849) has the molecular formula C53H37BN2S3 and a molecular weight of 808.91 g/mol. Its IUPAC name is 39-(4-tert-butylphenyl)-19-(2-methylphenyl)-5,29-dithia-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.025,40.026,38.028,36.030,35]hentetraconta-2,4(12),6,8,10,13,16,18,20,22(41),23,25(40),26(38),27,30,32,34,36-octadecaene-18-thiol.

Molecular Properties

• Compound Name: 39-(4-tert-butylphenyl)-19-(2-methylphenyl)-5,29-dithia-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.025,40.026,38.028,36.030,35]hentetraconta-2,4(12),6,8,10,13,16,18,20,22(41),23,25(40),26(38),27,30,32,34,36-octadecaene-18-thiol
• PubChem CID: 174122849
• Molecular Formula: C53H37BN2S3
• Molecular Weight: 808.91 g/mol
• Exact Mass: 808.22
• IUPAC Name: 39-(4-tert-butylphenyl)-19-(2-methylphenyl)-5,29-dithia-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.025,40.026,38.028,36.030,35]hentetraconta-2,4(12),6,8,10,13,16,18,20,22(41),23,25(40),26(38),27,30,32,34,36-octadecaene-18-thiol
• SMILES: Cc1ccccc1-c1cc2c3ccc4c5c3n(c2cc1S)-c1cc2c(cc1B5N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-4)sc1ccccc13)sc1ccccc12
• InChI: InChI=1S/C53H37BN2S3/c1-29-11-5-6-12-32(29)39-23-37-36-22-21-35-38-26-49-40(33-13-7-9-15-47(33)58-49)24-44(38)56(31-19-17-30(18-20-31)53(2,3)4)54-42-27-50-41(34-14-8-10-16-48(34)59-50)25-45(42)55(52(36)51(35)54)43(37)28-46(39)57/h5-28,57H,1-4H3
• InChIKey: JBEDDOWZHPXOGO-UHFFFAOYSA-N
• XLogP: 14.32
• TPSA: 8.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.91
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 39-(4-tert-butylphenyl)-19-(2-methylphenyl)-5,29-dithia-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.025,40.026,38.028,36.030,35]hentetraconta-2,4(12),6,8,10,13,16,18,20,22(41),23,25(40),26(38),27,30,32,34,36-octadecaene-18-thiol?

The IUPAC name of 39-(4-tert-butylphenyl)-19-(2-methylphenyl)-5,29-dithia-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.025,40.026,38.028,36.030,35]hentetraconta-2,4(12),6,8,10,13,16,18,20,22(41),23,25(40),26(38),27,30,32,34,36-octadecaene-18-thiol (CID 174122849) is 39-(4-tert-butylphenyl)-19-(2-methylphenyl)-5,29-dithia-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.025,40.026,38.028,36.030,35]hentetraconta-2,4(12),6,8,10,13,16,18,20,22(41),23,25(40),26(38),27,30,32,34,36-octadecaene-18-thiol.

What is the SMILES notation for 39-(4-tert-butylphenyl)-19-(2-methylphenyl)-5,29-dithia-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.025,40.026,38.028,36.030,35]hentetraconta-2,4(12),6,8,10,13,16,18,20,22(41),23,25(40),26(38),27,30,32,34,36-octadecaene-18-thiol?

The canonical SMILES for 39-(4-tert-butylphenyl)-19-(2-methylphenyl)-5,29-dithia-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.025,40.026,38.028,36.030,35]hentetraconta-2,4(12),6,8,10,13,16,18,20,22(41),23,25(40),26(38),27,30,32,34,36-octadecaene-18-thiol is Cc1ccccc1-c1cc2c3ccc4c5c3n(c2cc1S)-c1cc2c(cc1B5N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-4)sc1ccccc13)sc1ccccc12.

What is the InChIKey of 39-(4-tert-butylphenyl)-19-(2-methylphenyl)-5,29-dithia-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.025,40.026,38.028,36.030,35]hentetraconta-2,4(12),6,8,10,13,16,18,20,22(41),23,25(40),26(38),27,30,32,34,36-octadecaene-18-thiol?

The InChIKey is JBEDDOWZHPXOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37BN2S3/c1-29-11-5-6-12-32(29)39-23-37-36-22-21-35-38-26-49-40(33-13-7-9-15-47(33)58-49)24-44(38)56(31-19-17-30(18-20-31)53(2,3)4)54-42-27-50-41(34-14-8-10-16-48(34)59-50)25-45(42)55(52(36)51(35)54)43(37)28-46(39)57/h5-28,57H,1-4H3.

What are the key properties of 39-(4-tert-butylphenyl)-19-(2-methylphenyl)-5,29-dithia-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.025,40.026,38.028,36.030,35]hentetraconta-2,4(12),6,8,10,13,16,18,20,22(41),23,25(40),26(38),27,30,32,34,36-octadecaene-18-thiol?

39-(4-tert-butylphenyl)-19-(2-methylphenyl)-5,29-dithia-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.025,40.026,38.028,36.030,35]hentetraconta-2,4(12),6,8,10,13,16,18,20,22(41),23,25(40),26(38),27,30,32,34,36-octadecaene-18-thiol has a molecular weight of 808.91 g/mol, XLogP of 14.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 39-(4-tert-butylphenyl)-19-(2-methylphenyl)-5,29-dithia-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.025,40.026,38.028,36.030,35]hentetraconta-2,4(12),6,8,10,13,16,18,20,22(41),23,25(40),26(38),27,30,32,34,36-octadecaene-18-thiol is sourced from PubChem (CID 174122849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).