CID 162460993

C36H40N2O4Si — CID 162460993

IUPAC—
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N3CCC3)cc2[Si]2(CCCCC2)c2cc(N3CCC3)ccc21
InChIInChI=1S/C36H40N2O4Si/c1-35(2,3)41-33(39)24-9-12-28-27(21-24)34(40)42-36(28)29-13-10-25(37-15-7-16-37)22-31(29)43(19-5-4-6-20-43)32-23-26(11-14-30(32)36)38-17-8-18-38/h9-14,21-23H,4-8,15-20H2,1-3H3
InChIKeyHNFWSMSJNOUTDZ-UHFFFAOYSA-N
MW592.81 g/mol
LogP5.58
Rot. Bonds3

About CID 162460993

CID 162460993 (PubChem CID 162460993) has the molecular formula C36H40N2O4Si and a molecular weight of 592.81 g/mol.

Molecular Properties

Compound NameCID 162460993
PubChem CID162460993
Molecular FormulaC36H40N2O4Si
Molecular Weight592.81 g/mol
Exact Mass592.28
IUPAC Name—
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N3CCC3)cc2[Si]2(CCCCC2)c2cc(N3CCC3)ccc21
InChIInChI=1S/C36H40N2O4Si/c1-35(2,3)41-33(39)24-9-12-28-27(21-24)34(40)42-36(28)29-13-10-25(37-15-7-16-37)22-31(29)43(19-5-4-6-20-43)32-23-26(11-14-30(32)36)38-17-8-18-38/h9-14,21-23H,4-8,15-20H2,1-3H3
InChIKeyHNFWSMSJNOUTDZ-UHFFFAOYSA-N
XLogP5.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 162460984
CID 162460984
CID 160933020
CID 160933020
CID 162460991
CID 162460991
tert-butyl 3',6'-bis[3-(dimethylcarbamoyl)azetidin-1-yl]-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carboxylate;ethane
CID 167447841
CID 161172423
CID 161172423
CID 161427043
CID 161427043
tert-butyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 140772643
CID 161240844
CID 161240844
1-[2',7'-dichloro-6'-(methoxymethoxy)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylic acid
CID 138489656
methyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate
CID 142357647
CID 157022976
CID 157022976
3',7'-bis(3-hydroxyazetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzogermine]-5-carboxylic acid;ethane
CID 142301102

Frequently Asked Questions

What is the IUPAC name of CID 162460993?
The IUPAC name of CID 162460993 (CID 162460993) is not available.
What is the SMILES notation for CID 162460993?
The canonical SMILES for CID 162460993 is CC(C)(C)OC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N3CCC3)cc2[Si]2(CCCCC2)c2cc(N3CCC3)ccc21.
What is the InChIKey of CID 162460993?
The InChIKey is HNFWSMSJNOUTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O4Si/c1-35(2,3)41-33(39)24-9-12-28-27(21-24)34(40)42-36(28)29-13-10-25(37-15-7-16-37)22-31(29)43(19-5-4-6-20-43)32-23-26(11-14-30(32)36)38-17-8-18-38/h9-14,21-23H,4-8,15-20H2,1-3H3.
What are the key properties of CID 162460993?
CID 162460993 has a molecular weight of 592.81 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162460993 is sourced from PubChem (CID 162460993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).