12,12-dibutyl-11,13-dioxa-16-aza-12-stannatricyclo[8.7.0.02,7]heptadeca-1(10),2,4,6,8,16-hexaen-14-one

C21H27NO3Sn — CID 16683553

IUPAC12,12-dibutyl-11,13-dioxa-16-aza-12-stannatricyclo[8.7.0.02,7]heptadeca-1(10),2,4,6,8,16-hexaen-14-one
SMILESCCCC[Sn]1(CCCC)OC(=O)C/N=C\c2c(ccc3ccccc23)O1
InChIInChI=1S/C13H11NO3.2C4H9.Sn/c15-12-6-5-9-3-1-2-4-10(9)11(12)7-14-8-13(16)17;2*1-3-4-2;/h1-7,15H,8H2,(H,16,17);2*1,3-4H2,2H3;/q;;;+2/p-2/b14-7-;;;
InChIKeyGEIKTAYVJULEOV-LPXUHHMHSA-L
MW460.16 g/mol
LogP5.24
Rot. Bonds6

About 12,12-dibutyl-11,13-dioxa-16-aza-12-stannatricyclo[8.7.0.02,7]heptadeca-1(10),2,4,6,8,16-hexaen-14-one

12,12-dibutyl-11,13-dioxa-16-aza-12-stannatricyclo[8.7.0.02,7]heptadeca-1(10),2,4,6,8,16-hexaen-14-one (PubChem CID 16683553) has the molecular formula C21H27NO3Sn and a molecular weight of 460.16 g/mol. Its IUPAC name is 12,12-dibutyl-11,13-dioxa-16-aza-12-stannatricyclo[8.7.0.02,7]heptadeca-1(10),2,4,6,8,16-hexaen-14-one.

Molecular Properties

Compound Name12,12-dibutyl-11,13-dioxa-16-aza-12-stannatricyclo[8.7.0.02,7]heptadeca-1(10),2,4,6,8,16-hexaen-14-one
PubChem CID16683553
Molecular FormulaC21H27NO3Sn
Molecular Weight460.16 g/mol
Exact Mass461.10
IUPAC Name12,12-dibutyl-11,13-dioxa-16-aza-12-stannatricyclo[8.7.0.02,7]heptadeca-1(10),2,4,6,8,16-hexaen-14-one
SMILESCCCC[Sn]1(CCCC)OC(=O)C/N=C\c2c(ccc3ccccc23)O1
InChIInChI=1S/C13H11NO3.2C4H9.Sn/c15-12-6-5-9-3-1-2-4-10(9)11(12)7-14-8-13(16)17;2*1-3-4-2;/h1-7,15H,8H2,(H,16,17);2*1,3-4H2,2H3;/q;;;+2/p-2/b14-7-;;;
InChIKeyGEIKTAYVJULEOV-LPXUHHMHSA-L
XLogP5.24
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.16
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12,12-dibutyl-11,13-dioxa-16-aza-12-stannatricyclo[8.7.0.02,7]heptadeca-1(10),2,4,6,8,16-hexaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-dibutyl-11,13-dioxa-16-aza-12-stannatricyclo[8.7.0.02,7]heptadeca-1(10),2,4,6,8,16-hexaen-14-one?
The IUPAC name of 12,12-dibutyl-11,13-dioxa-16-aza-12-stannatricyclo[8.7.0.02,7]heptadeca-1(10),2,4,6,8,16-hexaen-14-one (CID 16683553) is 12,12-dibutyl-11,13-dioxa-16-aza-12-stannatricyclo[8.7.0.02,7]heptadeca-1(10),2,4,6,8,16-hexaen-14-one.
What is the SMILES notation for 12,12-dibutyl-11,13-dioxa-16-aza-12-stannatricyclo[8.7.0.02,7]heptadeca-1(10),2,4,6,8,16-hexaen-14-one?
The canonical SMILES for 12,12-dibutyl-11,13-dioxa-16-aza-12-stannatricyclo[8.7.0.02,7]heptadeca-1(10),2,4,6,8,16-hexaen-14-one is CCCC[Sn]1(CCCC)OC(=O)C/N=C\c2c(ccc3ccccc23)O1.
What is the InChIKey of 12,12-dibutyl-11,13-dioxa-16-aza-12-stannatricyclo[8.7.0.02,7]heptadeca-1(10),2,4,6,8,16-hexaen-14-one?
The InChIKey is GEIKTAYVJULEOV-LPXUHHMHSA-L. The full InChI is InChI=1S/C13H11NO3.2C4H9.Sn/c15-12-6-5-9-3-1-2-4-10(9)11(12)7-14-8-13(16)17;2*1-3-4-2;/h1-7,15H,8H2,(H,16,17);2*1,3-4H2,2H3;/q;;;+2/p-2/b14-7-;;;.
What are the key properties of 12,12-dibutyl-11,13-dioxa-16-aza-12-stannatricyclo[8.7.0.02,7]heptadeca-1(10),2,4,6,8,16-hexaen-14-one?
12,12-dibutyl-11,13-dioxa-16-aza-12-stannatricyclo[8.7.0.02,7]heptadeca-1(10),2,4,6,8,16-hexaen-14-one has a molecular weight of 460.16 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dibutyl-11,13-dioxa-16-aza-12-stannatricyclo[8.7.0.02,7]heptadeca-1(10),2,4,6,8,16-hexaen-14-one is sourced from PubChem (CID 16683553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).