15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene

C35H26B2O3S — CID 156680734

About 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene

15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene (PubChem CID 156680734) has the molecular formula C35H26B2O3S and a molecular weight of 548.28 g/mol. Its IUPAC name is 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene.

Molecular Properties

• Compound Name: 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene
• PubChem CID: 156680734
• Molecular Formula: C35H26B2O3S
• Molecular Weight: 548.28 g/mol
• Exact Mass: 548.18
• IUPAC Name: 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene
• SMILES: Cc1cc2c3c(c1)-c1ccccc1OB3c1cc3c(c(C(C)C)c1O2)Oc1cc(C)cc2c1B3Sc1ccccc1-2
• InChI: InChI=1S/C35H26B2O3S/c1-18(2)31-34-25(36-32-23(13-19(3)15-28(32)38-34)21-9-5-7-11-27(21)40-36)17-26-35(31)39-29-16-20(4)14-24-22-10-6-8-12-30(22)41-37(26)33(24)29/h5-18H,1-4H3
• InChIKey: DNYLRCQWNZDFJM-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 27.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.28
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene?

The IUPAC name of 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene (CID 156680734) is 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene.

What is the SMILES notation for 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene?

The canonical SMILES for 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene is Cc1cc2c3c(c1)-c1ccccc1OB3c1cc3c(c(C(C)C)c1O2)Oc1cc(C)cc2c1B3Sc1ccccc1-2.

What is the InChIKey of 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene?

The InChIKey is DNYLRCQWNZDFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26B2O3S/c1-18(2)31-34-25(36-32-23(13-19(3)15-28(32)38-34)21-9-5-7-11-27(21)40-36)17-26-35(31)39-29-16-20(4)14-24-22-10-6-8-12-30(22)41-37(26)33(24)29/h5-18H,1-4H3.

What are the key properties of 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene?

15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene has a molecular weight of 548.28 g/mol, XLogP of 6.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene is sourced from PubChem (CID 156680734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).