23-(4-methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene

C28H18N2OS — CID 156501497

IUPAC23-(4-methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
SMILESCOc1ccc(-c2cc3c(sc4ccc5ccccc5c43)c3nc4ccccc4n23)cc1
InChIInChI=1S/C28H18N2OS/c1-31-19-13-10-18(11-14-19)24-16-21-26-20-7-3-2-6-17(20)12-15-25(26)32-27(21)28-29-22-8-4-5-9-23(22)30(24)28/h2-16H,1H3
InChIKeyVCWHBXFLHXUMCC-UHFFFAOYSA-N
MW430.53 g/mol
LogP7.68
Rot. Bonds2

About 23-(4-methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene

23-(4-methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene (PubChem CID 156501497) has the molecular formula C28H18N2OS and a molecular weight of 430.53 g/mol. Its IUPAC name is 23-(4-methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene.

Molecular Properties

Compound Name23-(4-methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
PubChem CID156501497
Molecular FormulaC28H18N2OS
Molecular Weight430.53 g/mol
Exact Mass430.11
IUPAC Name23-(4-methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
SMILESCOc1ccc(-c2cc3c(sc4ccc5ccccc5c43)c3nc4ccccc4n23)cc1
InChIInChI=1S/C28H18N2OS/c1-31-19-13-10-18(11-14-19)24-16-21-26-20-7-3-2-6-17(20)12-15-25(26)32-27(21)28-29-22-8-4-5-9-23(22)30(24)28/h2-16H,1H3
InChIKeyVCWHBXFLHXUMCC-UHFFFAOYSA-N
XLogP7.68
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 23-(4-methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-(4-methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
The IUPAC name of 23-(4-methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene (CID 156501497) is 23-(4-methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene.
What is the SMILES notation for 23-(4-methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
The canonical SMILES for 23-(4-methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene is COc1ccc(-c2cc3c(sc4ccc5ccccc5c43)c3nc4ccccc4n23)cc1.
What is the InChIKey of 23-(4-methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
The InChIKey is VCWHBXFLHXUMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2OS/c1-31-19-13-10-18(11-14-19)24-16-21-26-20-7-3-2-6-17(20)12-15-25(26)32-27(21)28-29-22-8-4-5-9-23(22)30(24)28/h2-16H,1H3.
What are the key properties of 23-(4-methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
23-(4-methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene has a molecular weight of 430.53 g/mol, XLogP of 7.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(4-methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene is sourced from PubChem (CID 156501497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).