34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene

C42H25BN2S — CID 140834902

About 34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene

34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene (PubChem CID 140834902) has the molecular formula C42H25BN2S and a molecular weight of 600.56 g/mol. Its IUPAC name is 34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene.

Molecular Properties

• Compound Name: 34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene
• PubChem CID: 140834902
• Molecular Formula: C42H25BN2S
• Molecular Weight: 600.56 g/mol
• Exact Mass: 600.18
• IUPAC Name: 34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene
• SMILES: c1ccc(-n2c3ccccc3c3ccc4c(sc5ccc6c(c54)-c4ccccc4N4B6c5ccccc5-c5ccccc54)c32)cc1
• InChI: InChI=1S/C42H25BN2S/c1-2-12-26(13-3-1)44-35-19-9-5-16-29(35)30-22-23-32-40-38(46-42(32)41(30)44)25-24-34-39(40)31-17-7-11-21-37(31)45-36-20-10-6-15-28(36)27-14-4-8-18-33(27)43(34)45/h1-25H
• InChIKey: HBIQKECQMMMDAI-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.56
LogP ≤ 5	10.06
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 34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene?

The IUPAC name of 34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene (CID 140834902) is 34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene.

What is the SMILES notation for 34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene?

The canonical SMILES for 34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene is c1ccc(-n2c3ccccc3c3ccc4c(sc5ccc6c(c54)-c4ccccc4N4B6c5ccccc5-c5ccccc54)c32)cc1.

What is the InChIKey of 34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene?

The InChIKey is HBIQKECQMMMDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2S/c1-2-12-26(13-3-1)44-35-19-9-5-16-29(35)30-22-23-32-40-38(46-42(32)41(30)44)25-24-34-39(40)31-17-7-11-21-37(31)45-36-20-10-6-15-28(36)27-14-4-8-18-33(27)43(34)45/h1-25H.

What are the key properties of 34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene?

34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene has a molecular weight of 600.56 g/mol, XLogP of 10.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene is sourced from PubChem (CID 140834902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).