15,17,22-trimethyl-25,35-dioxa-10-thia-12,19-diaza-1-boraundecacyclo[18.18.1.12,12.03,11.04,9.013,18.024,39.026,38.028,36.029,34.019,40]tetraconta-2(40),3(11),4,6,8,13,15,17,20(39),21,23,26,28(36),29,31,33,37-heptadecaene

C37H23BN2O2S — CID 162427709

About 15,17,22-trimethyl-25,35-dioxa-10-thia-12,19-diaza-1-boraundecacyclo[18.18.1.12,12.03,11.04,9.013,18.024,39.026,38.028,36.029,34.019,40]tetraconta-2(40),3(11),4,6,8,13,15,17,20(39),21,23,26,28(36),29,31,33,37-heptadecaene

15,17,22-trimethyl-25,35-dioxa-10-thia-12,19-diaza-1-boraundecacyclo[18.18.1.12,12.03,11.04,9.013,18.024,39.026,38.028,36.029,34.019,40]tetraconta-2(40),3(11),4,6,8,13,15,17,20(39),21,23,26,28(36),29,31,33,37-heptadecaene (PubChem CID 162427709) has the molecular formula C37H23BN2O2S and a molecular weight of 570.48 g/mol. Its IUPAC name is 15,17,22-trimethyl-25,35-dioxa-10-thia-12,19-diaza-1-boraundecacyclo[18.18.1.12,12.03,11.04,9.013,18.024,39.026,38.028,36.029,34.019,40]tetraconta-2(40),3(11),4,6,8,13,15,17,20(39),21,23,26,28(36),29,31,33,37-heptadecaene.

Molecular Properties

• Compound Name: 15,17,22-trimethyl-25,35-dioxa-10-thia-12,19-diaza-1-boraundecacyclo[18.18.1.12,12.03,11.04,9.013,18.024,39.026,38.028,36.029,34.019,40]tetraconta-2(40),3(11),4,6,8,13,15,17,20(39),21,23,26,28(36),29,31,33,37-heptadecaene
• PubChem CID: 162427709
• Molecular Formula: C37H23BN2O2S
• Molecular Weight: 570.48 g/mol
• Exact Mass: 570.16
• IUPAC Name: 15,17,22-trimethyl-25,35-dioxa-10-thia-12,19-diaza-1-boraundecacyclo[18.18.1.12,12.03,11.04,9.013,18.024,39.026,38.028,36.029,34.019,40]tetraconta-2(40),3(11),4,6,8,13,15,17,20(39),21,23,26,28(36),29,31,33,37-heptadecaene
• SMILES: Cc1cc2c3c(c1)-n1c4c(C)cc(C)cc4n4c5sc6ccccc6c5c(c14)B3c1cc3oc4ccccc4c3cc1O2
• InChI: InChI=1S/C37H23BN2O2S/c1-18-12-20(3)35-26(14-18)40-36-34(32-22-9-5-7-11-31(22)43-37(32)40)38-24-17-28-23(21-8-4-6-10-27(21)41-28)16-29(24)42-30-15-19(2)13-25(33(30)38)39(35)36/h4-17H,1-3H3
• InChIKey: ROJVMUNEFDZEDK-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 31.71 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.48
LogP ≤ 5	8.01
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 15,17,22-trimethyl-25,35-dioxa-10-thia-12,19-diaza-1-boraundecacyclo[18.18.1.12,12.03,11.04,9.013,18.024,39.026,38.028,36.029,34.019,40]tetraconta-2(40),3(11),4,6,8,13,15,17,20(39),21,23,26,28(36),29,31,33,37-heptadecaene?

The IUPAC name of 15,17,22-trimethyl-25,35-dioxa-10-thia-12,19-diaza-1-boraundecacyclo[18.18.1.12,12.03,11.04,9.013,18.024,39.026,38.028,36.029,34.019,40]tetraconta-2(40),3(11),4,6,8,13,15,17,20(39),21,23,26,28(36),29,31,33,37-heptadecaene (CID 162427709) is 15,17,22-trimethyl-25,35-dioxa-10-thia-12,19-diaza-1-boraundecacyclo[18.18.1.12,12.03,11.04,9.013,18.024,39.026,38.028,36.029,34.019,40]tetraconta-2(40),3(11),4,6,8,13,15,17,20(39),21,23,26,28(36),29,31,33,37-heptadecaene.

What is the SMILES notation for 15,17,22-trimethyl-25,35-dioxa-10-thia-12,19-diaza-1-boraundecacyclo[18.18.1.12,12.03,11.04,9.013,18.024,39.026,38.028,36.029,34.019,40]tetraconta-2(40),3(11),4,6,8,13,15,17,20(39),21,23,26,28(36),29,31,33,37-heptadecaene?

The canonical SMILES for 15,17,22-trimethyl-25,35-dioxa-10-thia-12,19-diaza-1-boraundecacyclo[18.18.1.12,12.03,11.04,9.013,18.024,39.026,38.028,36.029,34.019,40]tetraconta-2(40),3(11),4,6,8,13,15,17,20(39),21,23,26,28(36),29,31,33,37-heptadecaene is Cc1cc2c3c(c1)-n1c4c(C)cc(C)cc4n4c5sc6ccccc6c5c(c14)B3c1cc3oc4ccccc4c3cc1O2.

What is the InChIKey of 15,17,22-trimethyl-25,35-dioxa-10-thia-12,19-diaza-1-boraundecacyclo[18.18.1.12,12.03,11.04,9.013,18.024,39.026,38.028,36.029,34.019,40]tetraconta-2(40),3(11),4,6,8,13,15,17,20(39),21,23,26,28(36),29,31,33,37-heptadecaene?

The InChIKey is ROJVMUNEFDZEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23BN2O2S/c1-18-12-20(3)35-26(14-18)40-36-34(32-22-9-5-7-11-31(22)43-37(32)40)38-24-17-28-23(21-8-4-6-10-27(21)41-28)16-29(24)42-30-15-19(2)13-25(33(30)38)39(35)36/h4-17H,1-3H3.

What are the key properties of 15,17,22-trimethyl-25,35-dioxa-10-thia-12,19-diaza-1-boraundecacyclo[18.18.1.12,12.03,11.04,9.013,18.024,39.026,38.028,36.029,34.019,40]tetraconta-2(40),3(11),4,6,8,13,15,17,20(39),21,23,26,28(36),29,31,33,37-heptadecaene?

15,17,22-trimethyl-25,35-dioxa-10-thia-12,19-diaza-1-boraundecacyclo[18.18.1.12,12.03,11.04,9.013,18.024,39.026,38.028,36.029,34.019,40]tetraconta-2(40),3(11),4,6,8,13,15,17,20(39),21,23,26,28(36),29,31,33,37-heptadecaene has a molecular weight of 570.48 g/mol, XLogP of 8.01, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15,17,22-trimethyl-25,35-dioxa-10-thia-12,19-diaza-1-boraundecacyclo[18.18.1.12,12.03,11.04,9.013,18.024,39.026,38.028,36.029,34.019,40]tetraconta-2(40),3(11),4,6,8,13,15,17,20(39),21,23,26,28(36),29,31,33,37-heptadecaene is sourced from PubChem (CID 162427709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).