3-[2-[tert-butyl(diphenyl)silyl]ethynyl]-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one

C35H32O2Si — CID 154441201

IUPAC3-[2-[tert-butyl(diphenyl)silyl]ethynyl]-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one
SMILESCC(C)(C)[Si](C#Cc1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H32O2Si/c1-35(2,3)38(28-12-6-4-7-13-28,29-14-8-5-9-15-29)20-19-25-17-18-30-27(21-25)24-37-34-23-31-26(22-32(30)34)11-10-16-33(31)36/h4-9,12-15,17-18,21-23H,10-11,16,24H2,1-3H3
InChIKeyCGUWWTUMZJTZDW-UHFFFAOYSA-N
MW512.73 g/mol
LogP6.72
Rot. Bonds2

About 3-[2-[tert-butyl(diphenyl)silyl]ethynyl]-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one

3-[2-[tert-butyl(diphenyl)silyl]ethynyl]-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one (PubChem CID 154441201) has the molecular formula C35H32O2Si and a molecular weight of 512.73 g/mol. Its IUPAC name is 3-[2-[tert-butyl(diphenyl)silyl]ethynyl]-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one.

Molecular Properties

Compound Name3-[2-[tert-butyl(diphenyl)silyl]ethynyl]-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one
PubChem CID154441201
Molecular FormulaC35H32O2Si
Molecular Weight512.73 g/mol
Exact Mass512.22
IUPAC Name3-[2-[tert-butyl(diphenyl)silyl]ethynyl]-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one
SMILESCC(C)(C)[Si](C#Cc1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H32O2Si/c1-35(2,3)38(28-12-6-4-7-13-28,29-14-8-5-9-15-29)20-19-25-17-18-30-27(21-25)24-37-34-23-31-26(22-32(30)34)11-10-16-33(31)36/h4-9,12-15,17-18,21-23H,10-11,16,24H2,1-3H3
InChIKeyCGUWWTUMZJTZDW-UHFFFAOYSA-N
XLogP6.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[tert-butyl(diphenyl)silyl]ethynyl]-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one?
The IUPAC name of 3-[2-[tert-butyl(diphenyl)silyl]ethynyl]-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one (CID 154441201) is 3-[2-[tert-butyl(diphenyl)silyl]ethynyl]-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one.
What is the SMILES notation for 3-[2-[tert-butyl(diphenyl)silyl]ethynyl]-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one?
The canonical SMILES for 3-[2-[tert-butyl(diphenyl)silyl]ethynyl]-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one is CC(C)(C)[Si](C#Cc1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[2-[tert-butyl(diphenyl)silyl]ethynyl]-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one?
The InChIKey is CGUWWTUMZJTZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32O2Si/c1-35(2,3)38(28-12-6-4-7-13-28,29-14-8-5-9-15-29)20-19-25-17-18-30-27(21-25)24-37-34-23-31-26(22-32(30)34)11-10-16-33(31)36/h4-9,12-15,17-18,21-23H,10-11,16,24H2,1-3H3.
What are the key properties of 3-[2-[tert-butyl(diphenyl)silyl]ethynyl]-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one?
3-[2-[tert-butyl(diphenyl)silyl]ethynyl]-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one has a molecular weight of 512.73 g/mol, XLogP of 6.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[tert-butyl(diphenyl)silyl]ethynyl]-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one is sourced from PubChem (CID 154441201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).