33,33-dimethyl-7,17-dioxa-14,41-diaza-1-boradodecacyclo[24.15.1.12,6.127,31.08,13.015,42.016,24.018,23.032,40.034,39.014,44.041,43]tetratetraconta-2(44),3,5,8,10,12,15,18,20,22,24,26(42),27,29,31(43),32(40),34,36,38-nonadecaene

C41H25BN2O2 — CID 174128866

About 33,33-dimethyl-7,17-dioxa-14,41-diaza-1-boradodecacyclo[24.15.1.12,6.127,31.08,13.015,42.016,24.018,23.032,40.034,39.014,44.041,43]tetratetraconta-2(44),3,5,8,10,12,15,18,20,22,24,26(42),27,29,31(43),32(40),34,36,38-nonadecaene

33,33-dimethyl-7,17-dioxa-14,41-diaza-1-boradodecacyclo[24.15.1.12,6.127,31.08,13.015,42.016,24.018,23.032,40.034,39.014,44.041,43]tetratetraconta-2(44),3,5,8,10,12,15,18,20,22,24,26(42),27,29,31(43),32(40),34,36,38-nonadecaene (PubChem CID 174128866) has the molecular formula C41H25BN2O2 and a molecular weight of 588.48 g/mol. Its IUPAC name is 33,33-dimethyl-7,17-dioxa-14,41-diaza-1-boradodecacyclo[24.15.1.12,6.127,31.08,13.015,42.016,24.018,23.032,40.034,39.014,44.041,43]tetratetraconta-2(44),3,5,8,10,12,15,18,20,22,24,26(42),27,29,31(43),32(40),34,36,38-nonadecaene.

Molecular Properties

• Compound Name: 33,33-dimethyl-7,17-dioxa-14,41-diaza-1-boradodecacyclo[24.15.1.12,6.127,31.08,13.015,42.016,24.018,23.032,40.034,39.014,44.041,43]tetratetraconta-2(44),3,5,8,10,12,15,18,20,22,24,26(42),27,29,31(43),32(40),34,36,38-nonadecaene
• PubChem CID: 174128866
• Molecular Formula: C41H25BN2O2
• Molecular Weight: 588.48 g/mol
• Exact Mass: 588.20
• IUPAC Name: 33,33-dimethyl-7,17-dioxa-14,41-diaza-1-boradodecacyclo[24.15.1.12,6.127,31.08,13.015,42.016,24.018,23.032,40.034,39.014,44.041,43]tetratetraconta-2(44),3,5,8,10,12,15,18,20,22,24,26(42),27,29,31(43),32(40),34,36,38-nonadecaene
• SMILES: CC1(C)c2ccccc2-c2c1c1cccc3c1n2B1c2cccc4c2N(c2ccccc2O4)c2c1c-3cc1c2oc2ccccc21
• InChI: InChI=1S/C41H25BN2O2/c1-41(2)28-15-5-3-12-24(28)37-34(41)25-14-9-13-23-26-21-27-22-11-4-7-18-31(22)46-40(27)39-35(26)42(44(37)36(23)25)29-16-10-20-33-38(29)43(39)30-17-6-8-19-32(30)45-33/h3-21H,1-2H3
• InChIKey: UJSYULXYXMVSFC-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 30.54 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	9.37
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 33,33-dimethyl-7,17-dioxa-14,41-diaza-1-boradodecacyclo[24.15.1.12,6.127,31.08,13.015,42.016,24.018,23.032,40.034,39.014,44.041,43]tetratetraconta-2(44),3,5,8,10,12,15,18,20,22,24,26(42),27,29,31(43),32(40),34,36,38-nonadecaene?

The IUPAC name of 33,33-dimethyl-7,17-dioxa-14,41-diaza-1-boradodecacyclo[24.15.1.12,6.127,31.08,13.015,42.016,24.018,23.032,40.034,39.014,44.041,43]tetratetraconta-2(44),3,5,8,10,12,15,18,20,22,24,26(42),27,29,31(43),32(40),34,36,38-nonadecaene (CID 174128866) is 33,33-dimethyl-7,17-dioxa-14,41-diaza-1-boradodecacyclo[24.15.1.12,6.127,31.08,13.015,42.016,24.018,23.032,40.034,39.014,44.041,43]tetratetraconta-2(44),3,5,8,10,12,15,18,20,22,24,26(42),27,29,31(43),32(40),34,36,38-nonadecaene.

What is the SMILES notation for 33,33-dimethyl-7,17-dioxa-14,41-diaza-1-boradodecacyclo[24.15.1.12,6.127,31.08,13.015,42.016,24.018,23.032,40.034,39.014,44.041,43]tetratetraconta-2(44),3,5,8,10,12,15,18,20,22,24,26(42),27,29,31(43),32(40),34,36,38-nonadecaene?

The canonical SMILES for 33,33-dimethyl-7,17-dioxa-14,41-diaza-1-boradodecacyclo[24.15.1.12,6.127,31.08,13.015,42.016,24.018,23.032,40.034,39.014,44.041,43]tetratetraconta-2(44),3,5,8,10,12,15,18,20,22,24,26(42),27,29,31(43),32(40),34,36,38-nonadecaene is CC1(C)c2ccccc2-c2c1c1cccc3c1n2B1c2cccc4c2N(c2ccccc2O4)c2c1c-3cc1c2oc2ccccc21.

What is the InChIKey of 33,33-dimethyl-7,17-dioxa-14,41-diaza-1-boradodecacyclo[24.15.1.12,6.127,31.08,13.015,42.016,24.018,23.032,40.034,39.014,44.041,43]tetratetraconta-2(44),3,5,8,10,12,15,18,20,22,24,26(42),27,29,31(43),32(40),34,36,38-nonadecaene?

The InChIKey is UJSYULXYXMVSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25BN2O2/c1-41(2)28-15-5-3-12-24(28)37-34(41)25-14-9-13-23-26-21-27-22-11-4-7-18-31(22)46-40(27)39-35(26)42(44(37)36(23)25)29-16-10-20-33-38(29)43(39)30-17-6-8-19-32(30)45-33/h3-21H,1-2H3.

What are the key properties of 33,33-dimethyl-7,17-dioxa-14,41-diaza-1-boradodecacyclo[24.15.1.12,6.127,31.08,13.015,42.016,24.018,23.032,40.034,39.014,44.041,43]tetratetraconta-2(44),3,5,8,10,12,15,18,20,22,24,26(42),27,29,31(43),32(40),34,36,38-nonadecaene?

33,33-dimethyl-7,17-dioxa-14,41-diaza-1-boradodecacyclo[24.15.1.12,6.127,31.08,13.015,42.016,24.018,23.032,40.034,39.014,44.041,43]tetratetraconta-2(44),3,5,8,10,12,15,18,20,22,24,26(42),27,29,31(43),32(40),34,36,38-nonadecaene has a molecular weight of 588.48 g/mol, XLogP of 9.37, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 33,33-dimethyl-7,17-dioxa-14,41-diaza-1-boradodecacyclo[24.15.1.12,6.127,31.08,13.015,42.016,24.018,23.032,40.034,39.014,44.041,43]tetratetraconta-2(44),3,5,8,10,12,15,18,20,22,24,26(42),27,29,31(43),32(40),34,36,38-nonadecaene is sourced from PubChem (CID 174128866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).