2-[(7-chloro-10,17,20-trioxa-4,6,8,14,23,29-hexazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-4-yl)methoxy]ethyl-trimethylsilane

C28H29ClN6O4Si — CID 174071101

About 2-[(7-chloro-10,17,20-trioxa-4,6,8,14,23,29-hexazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-4-yl)methoxy]ethyl-trimethylsilane

2-[(7-chloro-10,17,20-trioxa-4,6,8,14,23,29-hexazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-4-yl)methoxy]ethyl-trimethylsilane (PubChem CID 174071101) has the molecular formula C28H29ClN6O4Si and a molecular weight of 577.12 g/mol. Its IUPAC name is 2-[(7-chloro-10,17,20-trioxa-4,6,8,14,23,29-hexazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-4-yl)methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[(7-chloro-10,17,20-trioxa-4,6,8,14,23,29-hexazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-4-yl)methoxy]ethyl-trimethylsilane
• PubChem CID: 174071101
• Molecular Formula: C28H29ClN6O4Si
• Molecular Weight: 577.12 g/mol
• Exact Mass: 576.17
• IUPAC Name: 2-[(7-chloro-10,17,20-trioxa-4,6,8,14,23,29-hexazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-4-yl)methoxy]ethyl-trimethylsilane
• SMILES: C[Si](C)(C)CCOCn1cc2c3c(nc(Cl)nc31)OCc1cncc(c1)OCCOc1cnc3ccc-2cc3n1
• InChI: InChI=1S/C28H29ClN6O4Si/c1-40(2,3)9-8-36-17-35-15-21-19-4-5-22-23(11-19)32-24(14-31-22)38-7-6-37-20-10-18(12-30-13-20)16-39-27-25(21)26(35)33-28(29)34-27/h4-5,10-15H,6-9,16-17H2,1-3H3
• InChIKey: UNGLTKKLJOQHOZ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 106.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.12
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-10,17,20-trioxa-4,6,8,14,23,29-hexazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-4-yl)methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[(7-chloro-10,17,20-trioxa-4,6,8,14,23,29-hexazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-4-yl)methoxy]ethyl-trimethylsilane (CID 174071101) is 2-[(7-chloro-10,17,20-trioxa-4,6,8,14,23,29-hexazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-4-yl)methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[(7-chloro-10,17,20-trioxa-4,6,8,14,23,29-hexazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-4-yl)methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[(7-chloro-10,17,20-trioxa-4,6,8,14,23,29-hexazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-4-yl)methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1cc2c3c(nc(Cl)nc31)OCc1cncc(c1)OCCOc1cnc3ccc-2cc3n1.

What is the InChIKey of 2-[(7-chloro-10,17,20-trioxa-4,6,8,14,23,29-hexazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-4-yl)methoxy]ethyl-trimethylsilane?

The InChIKey is UNGLTKKLJOQHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O4Si/c1-40(2,3)9-8-36-17-35-15-21-19-4-5-22-23(11-19)32-24(14-31-22)38-7-6-37-20-10-18(12-30-13-20)16-39-27-25(21)26(35)33-28(29)34-27/h4-5,10-15H,6-9,16-17H2,1-3H3.

What are the key properties of 2-[(7-chloro-10,17,20-trioxa-4,6,8,14,23,29-hexazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-4-yl)methoxy]ethyl-trimethylsilane?

2-[(7-chloro-10,17,20-trioxa-4,6,8,14,23,29-hexazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-4-yl)methoxy]ethyl-trimethylsilane has a molecular weight of 577.12 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-chloro-10,17,20-trioxa-4,6,8,14,23,29-hexazahexacyclo[19.5.3.12,5.112,16.024,28.09,31]hentriaconta-1(27),2,5(31),6,8,12(30),13,15,21,23,25,28-dodecaen-4-yl)methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 174071101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).