20-propan-2-yl-6,18,22,34-tetraoxa-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

C33H22B2O4 — CID 156680766

About 20-propan-2-yl-6,18,22,34-tetraoxa-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

20-propan-2-yl-6,18,22,34-tetraoxa-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 156680766) has the molecular formula C33H22B2O4 and a molecular weight of 504.16 g/mol. Its IUPAC name is 20-propan-2-yl-6,18,22,34-tetraoxa-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: 20-propan-2-yl-6,18,22,34-tetraoxa-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: 156680766
• Molecular Formula: C33H22B2O4
• Molecular Weight: 504.16 g/mol
• Exact Mass: 504.17
• IUPAC Name: 20-propan-2-yl-6,18,22,34-tetraoxa-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: CC(C)c1c2c(cc3c1Oc1cccc4c1B3Oc1ccccc1-4)B1Oc3ccccc3-c3cccc(c31)O2
• InChI: InChI=1S/C33H22B2O4/c1-18(2)29-32-23(34-30-21(11-7-15-27(30)36-32)19-9-3-5-13-25(19)38-34)17-24-33(29)37-28-16-8-12-22-20-10-4-6-14-26(20)39-35(24)31(22)28/h3-18H,1-2H3
• InChIKey: ZTXLUXIIAWFSCC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.16
LogP ≤ 5	5.35
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 20-propan-2-yl-6,18,22,34-tetraoxa-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 20-propan-2-yl-6,18,22,34-tetraoxa-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 156680766) is 20-propan-2-yl-6,18,22,34-tetraoxa-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 20-propan-2-yl-6,18,22,34-tetraoxa-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 20-propan-2-yl-6,18,22,34-tetraoxa-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 CC(C)c1c2c(cc3c1Oc1cccc4c1B3Oc1ccccc1-4)B1Oc3ccccc3-c3cccc(c31)O2.

What is the InChIKey of 20-propan-2-yl-6,18,22,34-tetraoxa-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 ZTXLUXIIAWFSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22B2O4/c1-18(2)29-32-23(34-30-21(11-7-15-27(30)36-32)19-9-3-5-13-25(19)38-34)17-24-33(29)37-28-16-8-12-22-20-10-4-6-14-26(20)39-35(24)31(22)28/h3-18H,1-2H3.

What are the key properties of 20-propan-2-yl-6,18,22,34-tetraoxa-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?

20-propan-2-yl-6,18,22,34-tetraoxa-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 504.16 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20-propan-2-yl-6,18,22,34-tetraoxa-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 156680766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).