38-(2-methylphenyl)-27,34-dioxa-7-thia-14,38-diaza-1-boradecacyclo[21.15.1.12,6.08,13.015,39.016,21.024,37.026,35.028,33.014,40]tetraconta-2(40),3,5,8,10,12,15(39),16,18,20,22,24,26(35),28,30,32,36-heptadecaene

C41H25BN2O2S — CID 174015638

About 38-(2-methylphenyl)-27,34-dioxa-7-thia-14,38-diaza-1-boradecacyclo[21.15.1.12,6.08,13.015,39.016,21.024,37.026,35.028,33.014,40]tetraconta-2(40),3,5,8,10,12,15(39),16,18,20,22,24,26(35),28,30,32,36-heptadecaene

38-(2-methylphenyl)-27,34-dioxa-7-thia-14,38-diaza-1-boradecacyclo[21.15.1.12,6.08,13.015,39.016,21.024,37.026,35.028,33.014,40]tetraconta-2(40),3,5,8,10,12,15(39),16,18,20,22,24,26(35),28,30,32,36-heptadecaene (PubChem CID 174015638) has the molecular formula C41H25BN2O2S and a molecular weight of 620.54 g/mol. Its IUPAC name is 38-(2-methylphenyl)-27,34-dioxa-7-thia-14,38-diaza-1-boradecacyclo[21.15.1.12,6.08,13.015,39.016,21.024,37.026,35.028,33.014,40]tetraconta-2(40),3,5,8,10,12,15(39),16,18,20,22,24,26(35),28,30,32,36-heptadecaene.

Molecular Properties

• Compound Name: 38-(2-methylphenyl)-27,34-dioxa-7-thia-14,38-diaza-1-boradecacyclo[21.15.1.12,6.08,13.015,39.016,21.024,37.026,35.028,33.014,40]tetraconta-2(40),3,5,8,10,12,15(39),16,18,20,22,24,26(35),28,30,32,36-heptadecaene
• PubChem CID: 174015638
• Molecular Formula: C41H25BN2O2S
• Molecular Weight: 620.54 g/mol
• Exact Mass: 620.17
• IUPAC Name: 38-(2-methylphenyl)-27,34-dioxa-7-thia-14,38-diaza-1-boradecacyclo[21.15.1.12,6.08,13.015,39.016,21.024,37.026,35.028,33.014,40]tetraconta-2(40),3,5,8,10,12,15(39),16,18,20,22,24,26(35),28,30,32,36-heptadecaene
• SMILES: Cc1ccccc1N1B2c3cccc4c3N(c3ccccc3S4)c3c2c(cc2ccccc32)-c2cc3c(cc21)Oc1ccccc1O3
• InChI: InChI=1S/C41H25BN2O2S/c1-24-11-2-5-15-30(24)44-32-23-36-35(45-33-17-7-8-18-34(33)46-36)22-27(32)28-21-25-12-3-4-13-26(25)40-39(28)42(44)29-14-10-20-38-41(29)43(40)31-16-6-9-19-37(31)47-38/h2-23H,1H3
• InChIKey: MRDXPQMBJIUWOP-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 24.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.54
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 38-(2-methylphenyl)-27,34-dioxa-7-thia-14,38-diaza-1-boradecacyclo[21.15.1.12,6.08,13.015,39.016,21.024,37.026,35.028,33.014,40]tetraconta-2(40),3,5,8,10,12,15(39),16,18,20,22,24,26(35),28,30,32,36-heptadecaene?

The IUPAC name of 38-(2-methylphenyl)-27,34-dioxa-7-thia-14,38-diaza-1-boradecacyclo[21.15.1.12,6.08,13.015,39.016,21.024,37.026,35.028,33.014,40]tetraconta-2(40),3,5,8,10,12,15(39),16,18,20,22,24,26(35),28,30,32,36-heptadecaene (CID 174015638) is 38-(2-methylphenyl)-27,34-dioxa-7-thia-14,38-diaza-1-boradecacyclo[21.15.1.12,6.08,13.015,39.016,21.024,37.026,35.028,33.014,40]tetraconta-2(40),3,5,8,10,12,15(39),16,18,20,22,24,26(35),28,30,32,36-heptadecaene.

What is the SMILES notation for 38-(2-methylphenyl)-27,34-dioxa-7-thia-14,38-diaza-1-boradecacyclo[21.15.1.12,6.08,13.015,39.016,21.024,37.026,35.028,33.014,40]tetraconta-2(40),3,5,8,10,12,15(39),16,18,20,22,24,26(35),28,30,32,36-heptadecaene?

The canonical SMILES for 38-(2-methylphenyl)-27,34-dioxa-7-thia-14,38-diaza-1-boradecacyclo[21.15.1.12,6.08,13.015,39.016,21.024,37.026,35.028,33.014,40]tetraconta-2(40),3,5,8,10,12,15(39),16,18,20,22,24,26(35),28,30,32,36-heptadecaene is Cc1ccccc1N1B2c3cccc4c3N(c3ccccc3S4)c3c2c(cc2ccccc32)-c2cc3c(cc21)Oc1ccccc1O3.

What is the InChIKey of 38-(2-methylphenyl)-27,34-dioxa-7-thia-14,38-diaza-1-boradecacyclo[21.15.1.12,6.08,13.015,39.016,21.024,37.026,35.028,33.014,40]tetraconta-2(40),3,5,8,10,12,15(39),16,18,20,22,24,26(35),28,30,32,36-heptadecaene?

The InChIKey is MRDXPQMBJIUWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25BN2O2S/c1-24-11-2-5-15-30(24)44-32-23-36-35(45-33-17-7-8-18-34(33)46-36)22-27(32)28-21-25-12-3-4-13-26(25)40-39(28)42(44)29-14-10-20-38-41(29)43(40)31-16-6-9-19-37(31)47-38/h2-23H,1H3.

What are the key properties of 38-(2-methylphenyl)-27,34-dioxa-7-thia-14,38-diaza-1-boradecacyclo[21.15.1.12,6.08,13.015,39.016,21.024,37.026,35.028,33.014,40]tetraconta-2(40),3,5,8,10,12,15(39),16,18,20,22,24,26(35),28,30,32,36-heptadecaene?

38-(2-methylphenyl)-27,34-dioxa-7-thia-14,38-diaza-1-boradecacyclo[21.15.1.12,6.08,13.015,39.016,21.024,37.026,35.028,33.014,40]tetraconta-2(40),3,5,8,10,12,15(39),16,18,20,22,24,26(35),28,30,32,36-heptadecaene has a molecular weight of 620.54 g/mol, XLogP of 10.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 38-(2-methylphenyl)-27,34-dioxa-7-thia-14,38-diaza-1-boradecacyclo[21.15.1.12,6.08,13.015,39.016,21.024,37.026,35.028,33.014,40]tetraconta-2(40),3,5,8,10,12,15(39),16,18,20,22,24,26(35),28,30,32,36-heptadecaene is sourced from PubChem (CID 174015638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).