2-chrysen-5-yl(1,2-13C2)ethynyl(trimethyl)silane

C23H20Si — CID 66552882

IUPAC2-chrysen-5-yl(1,2-13C2)ethynyl(trimethyl)silane
SMILESC[Si](C)(C)[13C]#[13C][13c]1[13cH]c2ccccc2c2ccc3ccccc3c21
InChIInChI=1S/C23H20Si/c1-24(2,3)15-14-19-16-18-9-5-6-10-20(18)22-13-12-17-8-4-7-11-21(17)23(19)22/h4-13,16H,1-3H3/i14+1,15+1,16+1,19+1
InChIKeyINRMXYXVGMATPD-NVROMGPOSA-N
MW328.47 g/mol
LogP6.38
Rot. Bonds

About 2-chrysen-5-yl(1,2-13C2)ethynyl(trimethyl)silane

2-chrysen-5-yl(1,2-13C2)ethynyl(trimethyl)silane (PubChem CID 66552882) has the molecular formula C23H20Si and a molecular weight of 328.47 g/mol. Its IUPAC name is 2-chrysen-5-yl(1,2-13C2)ethynyl(trimethyl)silane.

Molecular Properties

Compound Name2-chrysen-5-yl(1,2-13C2)ethynyl(trimethyl)silane
PubChem CID66552882
Molecular FormulaC23H20Si
Molecular Weight328.47 g/mol
Exact Mass328.15
IUPAC Name2-chrysen-5-yl(1,2-13C2)ethynyl(trimethyl)silane
SMILESC[Si](C)(C)[13C]#[13C][13c]1[13cH]c2ccccc2c2ccc3ccccc3c21
InChIInChI=1S/C23H20Si/c1-24(2,3)15-14-19-16-18-9-5-6-10-20(18)22-13-12-17-8-4-7-11-21(17)23(19)22/h4-13,16H,1-3H3/i14+1,15+1,16+1,19+1
InChIKeyINRMXYXVGMATPD-NVROMGPOSA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.47
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trimethyl(2-phenanthren-2-ylethynyl)silane
CID 131953552
trimethyl-[2-[3-(2-trimethylsilylethynyl)pentacen-2-yl]ethynyl]silane
CID 90751559
trimethyl(2-pentacen-1-ylethynyl)silane
CID 141150264
[1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate
CID 132522627
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
methyl 2-(2-trimethylsilylethynyl)naphthalene-1-carboxylate
CID 66640173
5-tert-butylchrysene
CID 140946805
[1-(2-trimethylsilylethynyl)naphthalen-2-yl]methanol
CID 15355674
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450
heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
CID 15820922
trimethyl(2-naphthalen-2-ylethynyl)silane
CID 12579656
ethynyl(trimethyl)silane;naphtho[1,2-b]phenanthrene-7,14-dione;trimethyl-[2-[7-(2-trimethylsilylethynyl)naphtho[1,2-b]phenanthren-14-yl]ethynyl]silane
CID 159053069

Frequently Asked Questions

What is the IUPAC name of 2-chrysen-5-yl(1,2-13C2)ethynyl(trimethyl)silane?
The IUPAC name of 2-chrysen-5-yl(1,2-13C2)ethynyl(trimethyl)silane (CID 66552882) is 2-chrysen-5-yl(1,2-13C2)ethynyl(trimethyl)silane.
What is the SMILES notation for 2-chrysen-5-yl(1,2-13C2)ethynyl(trimethyl)silane?
The canonical SMILES for 2-chrysen-5-yl(1,2-13C2)ethynyl(trimethyl)silane is C[Si](C)(C)[13C]#[13C][13c]1[13cH]c2ccccc2c2ccc3ccccc3c21.
What is the InChIKey of 2-chrysen-5-yl(1,2-13C2)ethynyl(trimethyl)silane?
The InChIKey is INRMXYXVGMATPD-NVROMGPOSA-N. The full InChI is InChI=1S/C23H20Si/c1-24(2,3)15-14-19-16-18-9-5-6-10-20(18)22-13-12-17-8-4-7-11-21(17)23(19)22/h4-13,16H,1-3H3/i14+1,15+1,16+1,19+1.
What are the key properties of 2-chrysen-5-yl(1,2-13C2)ethynyl(trimethyl)silane?
2-chrysen-5-yl(1,2-13C2)ethynyl(trimethyl)silane has a molecular weight of 328.47 g/mol, XLogP of 6.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chrysen-5-yl(1,2-13C2)ethynyl(trimethyl)silane is sourced from PubChem (CID 66552882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).