23-(4-tert-butylphenyl)-5-thia-23-aza-1-boradecacyclo[17.14.2.02,14.03,31.04,12.06,11.015,35.022,34.024,33.027,32]pentatriaconta-2(14),3,6,8,10,12,15,17,19(35),20,22(34),24(33),25,27(32),28,30-hexadecaene

C42H28BNS — CID 156790744

About 23-(4-tert-butylphenyl)-5-thia-23-aza-1-boradecacyclo[17.14.2.02,14.03,31.04,12.06,11.015,35.022,34.024,33.027,32]pentatriaconta-2(14),3,6,8,10,12,15,17,19(35),20,22(34),24(33),25,27(32),28,30-hexadecaene

23-(4-tert-butylphenyl)-5-thia-23-aza-1-boradecacyclo[17.14.2.02,14.03,31.04,12.06,11.015,35.022,34.024,33.027,32]pentatriaconta-2(14),3,6,8,10,12,15,17,19(35),20,22(34),24(33),25,27(32),28,30-hexadecaene (PubChem CID 156790744) has the molecular formula C42H28BNS and a molecular weight of 589.57 g/mol. Its IUPAC name is 23-(4-tert-butylphenyl)-5-thia-23-aza-1-boradecacyclo[17.14.2.02,14.03,31.04,12.06,11.015,35.022,34.024,33.027,32]pentatriaconta-2(14),3,6,8,10,12,15,17,19(35),20,22(34),24(33),25,27(32),28,30-hexadecaene.

Molecular Properties

• Compound Name: 23-(4-tert-butylphenyl)-5-thia-23-aza-1-boradecacyclo[17.14.2.02,14.03,31.04,12.06,11.015,35.022,34.024,33.027,32]pentatriaconta-2(14),3,6,8,10,12,15,17,19(35),20,22(34),24(33),25,27(32),28,30-hexadecaene
• PubChem CID: 156790744
• Molecular Formula: C42H28BNS
• Molecular Weight: 589.57 g/mol
• Exact Mass: 589.20
• IUPAC Name: 23-(4-tert-butylphenyl)-5-thia-23-aza-1-boradecacyclo[17.14.2.02,14.03,31.04,12.06,11.015,35.022,34.024,33.027,32]pentatriaconta-2(14),3,6,8,10,12,15,17,19(35),20,22(34),24(33),25,27(32),28,30-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc4cccc5c4c3B3c4c-5cc5c(sc6ccccc65)c4-c4cccc5ccc2c3c45)cc1
• InChI: InChI=1S/C42H28BNS/c1-42(2,3)25-16-18-26(19-17-25)44-32-20-14-23-8-6-11-28-30-22-31-27-10-4-5-13-34(27)45-41(31)37-29-12-7-9-24-15-21-33(44)40(36(24)29)43(38(30)37)39(32)35(23)28/h4-22H,1-3H3
• InChIKey: IWGNKZFLCFXEPD-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.57
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-(4-tert-butylphenyl)-5-thia-23-aza-1-boradecacyclo[17.14.2.02,14.03,31.04,12.06,11.015,35.022,34.024,33.027,32]pentatriaconta-2(14),3,6,8,10,12,15,17,19(35),20,22(34),24(33),25,27(32),28,30-hexadecaene?

The IUPAC name of 23-(4-tert-butylphenyl)-5-thia-23-aza-1-boradecacyclo[17.14.2.02,14.03,31.04,12.06,11.015,35.022,34.024,33.027,32]pentatriaconta-2(14),3,6,8,10,12,15,17,19(35),20,22(34),24(33),25,27(32),28,30-hexadecaene (CID 156790744) is 23-(4-tert-butylphenyl)-5-thia-23-aza-1-boradecacyclo[17.14.2.02,14.03,31.04,12.06,11.015,35.022,34.024,33.027,32]pentatriaconta-2(14),3,6,8,10,12,15,17,19(35),20,22(34),24(33),25,27(32),28,30-hexadecaene.

What is the SMILES notation for 23-(4-tert-butylphenyl)-5-thia-23-aza-1-boradecacyclo[17.14.2.02,14.03,31.04,12.06,11.015,35.022,34.024,33.027,32]pentatriaconta-2(14),3,6,8,10,12,15,17,19(35),20,22(34),24(33),25,27(32),28,30-hexadecaene?

The canonical SMILES for 23-(4-tert-butylphenyl)-5-thia-23-aza-1-boradecacyclo[17.14.2.02,14.03,31.04,12.06,11.015,35.022,34.024,33.027,32]pentatriaconta-2(14),3,6,8,10,12,15,17,19(35),20,22(34),24(33),25,27(32),28,30-hexadecaene is CC(C)(C)c1ccc(N2c3ccc4cccc5c4c3B3c4c-5cc5c(sc6ccccc65)c4-c4cccc5ccc2c3c45)cc1.

What is the InChIKey of 23-(4-tert-butylphenyl)-5-thia-23-aza-1-boradecacyclo[17.14.2.02,14.03,31.04,12.06,11.015,35.022,34.024,33.027,32]pentatriaconta-2(14),3,6,8,10,12,15,17,19(35),20,22(34),24(33),25,27(32),28,30-hexadecaene?

The InChIKey is IWGNKZFLCFXEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28BNS/c1-42(2,3)25-16-18-26(19-17-25)44-32-20-14-23-8-6-11-28-30-22-31-27-10-4-5-13-34(27)45-41(31)37-29-12-7-9-24-15-21-33(44)40(36(24)29)43(38(30)37)39(32)35(23)28/h4-22H,1-3H3.

What are the key properties of 23-(4-tert-butylphenyl)-5-thia-23-aza-1-boradecacyclo[17.14.2.02,14.03,31.04,12.06,11.015,35.022,34.024,33.027,32]pentatriaconta-2(14),3,6,8,10,12,15,17,19(35),20,22(34),24(33),25,27(32),28,30-hexadecaene?

23-(4-tert-butylphenyl)-5-thia-23-aza-1-boradecacyclo[17.14.2.02,14.03,31.04,12.06,11.015,35.022,34.024,33.027,32]pentatriaconta-2(14),3,6,8,10,12,15,17,19(35),20,22(34),24(33),25,27(32),28,30-hexadecaene has a molecular weight of 589.57 g/mol, XLogP of 9.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(4-tert-butylphenyl)-5-thia-23-aza-1-boradecacyclo[17.14.2.02,14.03,31.04,12.06,11.015,35.022,34.024,33.027,32]pentatriaconta-2(14),3,6,8,10,12,15,17,19(35),20,22(34),24(33),25,27(32),28,30-hexadecaene is sourced from PubChem (CID 156790744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).