4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene

C37H51NO3Si — CID 101105136

IUPAC4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene
SMILESCc1cc2c(c(C(C)(C)C)c1)O[Si]1(C)Oc3c(cc(C)cc3C(C)(C)C)CN(C2)Cc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C37H51NO3Si/c1-23-14-26-20-38-21-27-15-24(2)18-30(36(7,8)9)33(27)40-42(13,39-32(26)29(17-23)35(4,5)6)41-34-28(22-38)16-25(3)19-31(34)37(10,11)12/h14-19H,20-22H2,1-13H3
InChIKeyDLXFZZHJOVFPCM-UHFFFAOYSA-N
MW585.91 g/mol
LogP9.44
Rot. Bonds

About 4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene

4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene (PubChem CID 101105136) has the molecular formula C37H51NO3Si and a molecular weight of 585.91 g/mol. Its IUPAC name is 4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene.

Molecular Properties

Compound Name4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene
PubChem CID101105136
Molecular FormulaC37H51NO3Si
Molecular Weight585.91 g/mol
Exact Mass585.36
IUPAC Name4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene
SMILESCc1cc2c(c(C(C)(C)C)c1)O[Si]1(C)Oc3c(cc(C)cc3C(C)(C)C)CN(C2)Cc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C37H51NO3Si/c1-23-14-26-20-38-21-27-15-24(2)18-30(36(7,8)9)33(27)40-42(13,39-32(26)29(17-23)35(4,5)6)41-34-28(22-38)16-25(3)19-31(34)37(10,11)12/h14-19H,20-22H2,1-13H3
InChIKeyDLXFZZHJOVFPCM-UHFFFAOYSA-N
XLogP9.44
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.91
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene with MolForge

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Related Compounds

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CID 23419871
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Frequently Asked Questions

What is the IUPAC name of 4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene?
The IUPAC name of 4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene (CID 101105136) is 4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene.
What is the SMILES notation for 4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene?
The canonical SMILES for 4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene is Cc1cc2c(c(C(C)(C)C)c1)O[Si]1(C)Oc3c(cc(C)cc3C(C)(C)C)CN(C2)Cc2cc(C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene?
The InChIKey is DLXFZZHJOVFPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51NO3Si/c1-23-14-26-20-38-21-27-15-24(2)18-30(36(7,8)9)33(27)40-42(13,39-32(26)29(17-23)35(4,5)6)41-34-28(22-38)16-25(3)19-31(34)37(10,11)12/h14-19H,20-22H2,1-13H3.
What are the key properties of 4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene?
4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene has a molecular weight of 585.91 g/mol, XLogP of 9.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene is sourced from PubChem (CID 101105136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).