20-(4-phenylphenyl)-34-thia-20,36-diaza-21-boradecacyclo[19.15.1.122,26.02,7.09,37.010,19.011,16.027,35.028,33.036,38]octatriaconta-1(37),2,4,6,8,10(19),11,13,15,17,22(38),23,25,27(35),28,30,32-heptadecaene

C46H27BN2S — CID 174016593

About 20-(4-phenylphenyl)-34-thia-20,36-diaza-21-boradecacyclo[19.15.1.122,26.02,7.09,37.010,19.011,16.027,35.028,33.036,38]octatriaconta-1(37),2,4,6,8,10(19),11,13,15,17,22(38),23,25,27(35),28,30,32-heptadecaene

20-(4-phenylphenyl)-34-thia-20,36-diaza-21-boradecacyclo[19.15.1.122,26.02,7.09,37.010,19.011,16.027,35.028,33.036,38]octatriaconta-1(37),2,4,6,8,10(19),11,13,15,17,22(38),23,25,27(35),28,30,32-heptadecaene (PubChem CID 174016593) has the molecular formula C46H27BN2S and a molecular weight of 650.62 g/mol. Its IUPAC name is 20-(4-phenylphenyl)-34-thia-20,36-diaza-21-boradecacyclo[19.15.1.122,26.02,7.09,37.010,19.011,16.027,35.028,33.036,38]octatriaconta-1(37),2,4,6,8,10(19),11,13,15,17,22(38),23,25,27(35),28,30,32-heptadecaene.

Molecular Properties

• Compound Name: 20-(4-phenylphenyl)-34-thia-20,36-diaza-21-boradecacyclo[19.15.1.122,26.02,7.09,37.010,19.011,16.027,35.028,33.036,38]octatriaconta-1(37),2,4,6,8,10(19),11,13,15,17,22(38),23,25,27(35),28,30,32-heptadecaene
• PubChem CID: 174016593
• Molecular Formula: C46H27BN2S
• Molecular Weight: 650.62 g/mol
• Exact Mass: 650.20
• IUPAC Name: 20-(4-phenylphenyl)-34-thia-20,36-diaza-21-boradecacyclo[19.15.1.122,26.02,7.09,37.010,19.011,16.027,35.028,33.036,38]octatriaconta-1(37),2,4,6,8,10(19),11,13,15,17,22(38),23,25,27(35),28,30,32-heptadecaene
• SMILES: c1ccc(-c2ccc(N3B4c5c(cc6ccccc6c5-n5c6sc7ccccc7c6c6cccc4c65)-c4c3ccc3ccccc43)cc2)cc1
• InChI: InChI=1S/C46H27BN2S/c1-2-11-28(12-3-1)29-21-24-32(25-22-29)49-39-26-23-30-13-4-6-15-33(30)41(39)37-27-31-14-5-7-16-34(31)45-43(37)47(49)38-19-10-18-36-42-35-17-8-9-20-40(35)50-46(42)48(45)44(36)38/h1-27H
• InChIKey: AEGMDIXPKQPUFL-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.62
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-(4-phenylphenyl)-34-thia-20,36-diaza-21-boradecacyclo[19.15.1.122,26.02,7.09,37.010,19.011,16.027,35.028,33.036,38]octatriaconta-1(37),2,4,6,8,10(19),11,13,15,17,22(38),23,25,27(35),28,30,32-heptadecaene?

The IUPAC name of 20-(4-phenylphenyl)-34-thia-20,36-diaza-21-boradecacyclo[19.15.1.122,26.02,7.09,37.010,19.011,16.027,35.028,33.036,38]octatriaconta-1(37),2,4,6,8,10(19),11,13,15,17,22(38),23,25,27(35),28,30,32-heptadecaene (CID 174016593) is 20-(4-phenylphenyl)-34-thia-20,36-diaza-21-boradecacyclo[19.15.1.122,26.02,7.09,37.010,19.011,16.027,35.028,33.036,38]octatriaconta-1(37),2,4,6,8,10(19),11,13,15,17,22(38),23,25,27(35),28,30,32-heptadecaene.

What is the SMILES notation for 20-(4-phenylphenyl)-34-thia-20,36-diaza-21-boradecacyclo[19.15.1.122,26.02,7.09,37.010,19.011,16.027,35.028,33.036,38]octatriaconta-1(37),2,4,6,8,10(19),11,13,15,17,22(38),23,25,27(35),28,30,32-heptadecaene?

The canonical SMILES for 20-(4-phenylphenyl)-34-thia-20,36-diaza-21-boradecacyclo[19.15.1.122,26.02,7.09,37.010,19.011,16.027,35.028,33.036,38]octatriaconta-1(37),2,4,6,8,10(19),11,13,15,17,22(38),23,25,27(35),28,30,32-heptadecaene is c1ccc(-c2ccc(N3B4c5c(cc6ccccc6c5-n5c6sc7ccccc7c6c6cccc4c65)-c4c3ccc3ccccc43)cc2)cc1.

What is the InChIKey of 20-(4-phenylphenyl)-34-thia-20,36-diaza-21-boradecacyclo[19.15.1.122,26.02,7.09,37.010,19.011,16.027,35.028,33.036,38]octatriaconta-1(37),2,4,6,8,10(19),11,13,15,17,22(38),23,25,27(35),28,30,32-heptadecaene?

The InChIKey is AEGMDIXPKQPUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27BN2S/c1-2-11-28(12-3-1)29-21-24-32(25-22-29)49-39-26-23-30-13-4-6-15-33(30)41(39)37-27-31-14-5-7-16-34(31)45-43(37)47(49)38-19-10-18-36-42-35-17-8-9-20-40(35)50-46(42)48(45)44(36)38/h1-27H.

What are the key properties of 20-(4-phenylphenyl)-34-thia-20,36-diaza-21-boradecacyclo[19.15.1.122,26.02,7.09,37.010,19.011,16.027,35.028,33.036,38]octatriaconta-1(37),2,4,6,8,10(19),11,13,15,17,22(38),23,25,27(35),28,30,32-heptadecaene?

20-(4-phenylphenyl)-34-thia-20,36-diaza-21-boradecacyclo[19.15.1.122,26.02,7.09,37.010,19.011,16.027,35.028,33.036,38]octatriaconta-1(37),2,4,6,8,10(19),11,13,15,17,22(38),23,25,27(35),28,30,32-heptadecaene has a molecular weight of 650.62 g/mol, XLogP of 11.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(4-phenylphenyl)-34-thia-20,36-diaza-21-boradecacyclo[19.15.1.122,26.02,7.09,37.010,19.011,16.027,35.028,33.036,38]octatriaconta-1(37),2,4,6,8,10(19),11,13,15,17,22(38),23,25,27(35),28,30,32-heptadecaene is sourced from PubChem (CID 174016593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).