trimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane

C47H46OSi — CID 11679087

IUPACtrimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane
SMILESCCCCCCCCOc1c2c(c(C#C[Si](C)(C)C)c3c1C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C47H46OSi/c1-5-6-7-8-9-18-28-48-47-45-41-34-23-14-10-19-30(34)39(31-20-11-15-24-35(31)41)43(45)38(27-29-49(2,3)4)44-40-32-21-12-16-25-36(32)42(46(44)47)37-26-17-13-22-33(37)40/h10-17,19-26,39-42H,5-9,18,28H2,1-4H3
InChIKeyVOFINRKGYZXGQX-UHFFFAOYSA-N
MW654.97 g/mol
LogP11.63
Rot. Bonds8

About trimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane

trimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane (PubChem CID 11679087) has the molecular formula C47H46OSi and a molecular weight of 654.97 g/mol. Its IUPAC name is trimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane.

Molecular Properties

Compound Nametrimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane
PubChem CID11679087
Molecular FormulaC47H46OSi
Molecular Weight654.97 g/mol
Exact Mass654.33
IUPAC Nametrimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane
SMILESCCCCCCCCOc1c2c(c(C#C[Si](C)(C)C)c3c1C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C47H46OSi/c1-5-6-7-8-9-18-28-48-47-45-41-34-23-14-10-19-30(34)39(31-20-11-15-24-35(31)41)43(45)38(27-29-49(2,3)4)44-40-32-21-12-16-25-36(32)42(46(44)47)37-26-17-13-22-33(37)40/h10-17,19-26,39-42H,5-9,18,28H2,1-4H3
InChIKeyVOFINRKGYZXGQX-UHFFFAOYSA-N
XLogP11.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.97
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze trimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane with MolForge

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Related Compounds

(5S,12S)-3-[2-[2-[2-[(5S,12S)-7,10-dimethoxy-14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]ethynyl]phenyl]ethynyl]-7,10-dimethoxy-14-octoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaene
CID 53388409
3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene
CID 101220168
3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene
CID 102126093
11-[[14-(11-sulfanylundecoxy)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]oxy]undecane-1-thiol
CID 10605525
3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 22677063
3-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene
CID 58846765
trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane
CID 71375964
3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 101215302
9,10-dioctoxyanthracene
CID 21304201
2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 25231751
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane?
The IUPAC name of trimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane (CID 11679087) is trimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane.
What is the SMILES notation for trimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane?
The canonical SMILES for trimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane is CCCCCCCCOc1c2c(c(C#C[Si](C)(C)C)c3c1C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of trimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane?
The InChIKey is VOFINRKGYZXGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46OSi/c1-5-6-7-8-9-18-28-48-47-45-41-34-23-14-10-19-30(34)39(31-20-11-15-24-35(31)41)43(45)38(27-29-49(2,3)4)44-40-32-21-12-16-25-36(32)42(46(44)47)37-26-17-13-22-33(37)40/h10-17,19-26,39-42H,5-9,18,28H2,1-4H3.
What are the key properties of trimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane?
trimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane has a molecular weight of 654.97 g/mol, XLogP of 11.63, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane is sourced from PubChem (CID 11679087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).