trimethyl-(11-methyl-3-methylidene-9-propan-2-yl-22-oxa-4,8,11-triaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5(10),6,8,13,15(23),16,18,20,24,29,31,33,35(40),36,38-pentadecaen-38-yl)silane

C43H45N4OSi+ — CID 174080528

IUPACtrimethyl-(11-methyl-3-methylidene-9-propan-2-yl-22-oxa-4,8,11-triaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5(10),6,8,13,15(23),16,18,20,24,29,31,33,35(40),36,38-pentadecaen-38-yl)silane
SMILESC=C1CC2C(CCc3cc4oc5ccccc5c4cc3C3N(C)c4c(ccnc4C(C)C)N13)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12
InChIInChI=1S/C43H45N4OSi/c1-26(2)41-42-37(20-21-44-41)47-27(3)22-38-32(30-12-8-9-13-31(30)36-19-17-29(25-46(36)38)49(5,6)7)18-16-28-23-40-35(24-34(28)43(47)45(42)4)33-14-10-11-15-39(33)48-40/h8-15,17,19-21,23-26,32,38,43H,3,16,18,22H2,1-2,4-7H3/q+1
InChIKeyLUBQITFNJGUEGZ-UHFFFAOYSA-N
MW661.95 g/mol
LogP9.75
Rot. Bonds2

About trimethyl-(11-methyl-3-methylidene-9-propan-2-yl-22-oxa-4,8,11-triaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5(10),6,8,13,15(23),16,18,20,24,29,31,33,35(40),36,38-pentadecaen-38-yl)silane

trimethyl-(11-methyl-3-methylidene-9-propan-2-yl-22-oxa-4,8,11-triaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5(10),6,8,13,15(23),16,18,20,24,29,31,33,35(40),36,38-pentadecaen-38-yl)silane (PubChem CID 174080528) has the molecular formula C43H45N4OSi+ and a molecular weight of 661.95 g/mol. Its IUPAC name is trimethyl-(11-methyl-3-methylidene-9-propan-2-yl-22-oxa-4,8,11-triaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5(10),6,8,13,15(23),16,18,20,24,29,31,33,35(40),36,38-pentadecaen-38-yl)silane.

Molecular Properties

Compound Nametrimethyl-(11-methyl-3-methylidene-9-propan-2-yl-22-oxa-4,8,11-triaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5(10),6,8,13,15(23),16,18,20,24,29,31,33,35(40),36,38-pentadecaen-38-yl)silane
PubChem CID174080528
Molecular FormulaC43H45N4OSi+
Molecular Weight661.95 g/mol
Exact Mass661.34
IUPAC Nametrimethyl-(11-methyl-3-methylidene-9-propan-2-yl-22-oxa-4,8,11-triaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5(10),6,8,13,15(23),16,18,20,24,29,31,33,35(40),36,38-pentadecaen-38-yl)silane
SMILESC=C1CC2C(CCc3cc4oc5ccccc5c4cc3C3N(C)c4c(ccnc4C(C)C)N13)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12
InChIInChI=1S/C43H45N4OSi/c1-26(2)41-42-37(20-21-44-41)47-27(3)22-38-32(30-12-8-9-13-31(30)36-19-17-29(25-46(36)38)49(5,6)7)18-16-28-23-40-35(24-34(28)43(47)45(42)4)33-14-10-11-15-39(33)48-40/h8-15,17,19-21,23-26,32,38,43H,3,16,18,22H2,1-2,4-7H3/q+1
InChIKeyLUBQITFNJGUEGZ-UHFFFAOYSA-N
XLogP9.75
TPSA36.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.95
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze trimethyl-(11-methyl-3-methylidene-9-propan-2-yl-22-oxa-4,8,11-triaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5(10),6,8,13,15(23),16,18,20,24,29,31,33,35(40),36,38-pentadecaen-38-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl-(11-methyl-3-methylidene-9-propan-2-yl-22-oxa-4,8,11-triaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5(10),6,8,13,15(23),16,18,20,24,29,31,33,35(40),36,38-pentadecaen-38-yl)silane?
The IUPAC name of trimethyl-(11-methyl-3-methylidene-9-propan-2-yl-22-oxa-4,8,11-triaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5(10),6,8,13,15(23),16,18,20,24,29,31,33,35(40),36,38-pentadecaen-38-yl)silane (CID 174080528) is trimethyl-(11-methyl-3-methylidene-9-propan-2-yl-22-oxa-4,8,11-triaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5(10),6,8,13,15(23),16,18,20,24,29,31,33,35(40),36,38-pentadecaen-38-yl)silane.
What is the SMILES notation for trimethyl-(11-methyl-3-methylidene-9-propan-2-yl-22-oxa-4,8,11-triaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5(10),6,8,13,15(23),16,18,20,24,29,31,33,35(40),36,38-pentadecaen-38-yl)silane?
The canonical SMILES for trimethyl-(11-methyl-3-methylidene-9-propan-2-yl-22-oxa-4,8,11-triaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5(10),6,8,13,15(23),16,18,20,24,29,31,33,35(40),36,38-pentadecaen-38-yl)silane is C=C1CC2C(CCc3cc4oc5ccccc5c4cc3C3N(C)c4c(ccnc4C(C)C)N13)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12.
What is the InChIKey of trimethyl-(11-methyl-3-methylidene-9-propan-2-yl-22-oxa-4,8,11-triaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5(10),6,8,13,15(23),16,18,20,24,29,31,33,35(40),36,38-pentadecaen-38-yl)silane?
The InChIKey is LUBQITFNJGUEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N4OSi/c1-26(2)41-42-37(20-21-44-41)47-27(3)22-38-32(30-12-8-9-13-31(30)36-19-17-29(25-46(36)38)49(5,6)7)18-16-28-23-40-35(24-34(28)43(47)45(42)4)33-14-10-11-15-39(33)48-40/h8-15,17,19-21,23-26,32,38,43H,3,16,18,22H2,1-2,4-7H3/q+1.
What are the key properties of trimethyl-(11-methyl-3-methylidene-9-propan-2-yl-22-oxa-4,8,11-triaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5(10),6,8,13,15(23),16,18,20,24,29,31,33,35(40),36,38-pentadecaen-38-yl)silane?
trimethyl-(11-methyl-3-methylidene-9-propan-2-yl-22-oxa-4,8,11-triaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5(10),6,8,13,15(23),16,18,20,24,29,31,33,35(40),36,38-pentadecaen-38-yl)silane has a molecular weight of 661.95 g/mol, XLogP of 9.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(11-methyl-3-methylidene-9-propan-2-yl-22-oxa-4,8,11-triaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5(10),6,8,13,15(23),16,18,20,24,29,31,33,35(40),36,38-pentadecaen-38-yl)silane is sourced from PubChem (CID 174080528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).