5-(4-phenylphenyl)-17-thia-5,12-diazatricyclo[12.2.1.02,6]heptadeca-1(16),2(6),3,14-tetraen-13-one

C26H24N2OS — CID 118873612

IUPAC5-(4-phenylphenyl)-17-thia-5,12-diazatricyclo[12.2.1.02,6]heptadeca-1(16),2(6),3,14-tetraen-13-one
SMILESO=C1NCCCCCc2c(ccn2-c2ccc(-c3ccccc3)cc2)-c2ccc1s2
InChIInChI=1S/C26H24N2OS/c29-26-25-15-14-24(30-25)22-16-18-28(23(22)9-5-2-6-17-27-26)21-12-10-20(11-13-21)19-7-3-1-4-8-19/h1,3-4,7-8,10-16,18H,2,5-6,9,17H2,(H,27,29)
InChIKeyZXSJIVMBCCGONF-UHFFFAOYSA-N
MW412.56 g/mol
LogP6.33
Rot. Bonds2

About 5-(4-phenylphenyl)-17-thia-5,12-diazatricyclo[12.2.1.02,6]heptadeca-1(16),2(6),3,14-tetraen-13-one

5-(4-phenylphenyl)-17-thia-5,12-diazatricyclo[12.2.1.02,6]heptadeca-1(16),2(6),3,14-tetraen-13-one (PubChem CID 118873612) has the molecular formula C26H24N2OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 5-(4-phenylphenyl)-17-thia-5,12-diazatricyclo[12.2.1.02,6]heptadeca-1(16),2(6),3,14-tetraen-13-one.

Molecular Properties

Compound Name5-(4-phenylphenyl)-17-thia-5,12-diazatricyclo[12.2.1.02,6]heptadeca-1(16),2(6),3,14-tetraen-13-one
PubChem CID118873612
Molecular FormulaC26H24N2OS
Molecular Weight412.56 g/mol
Exact Mass412.16
IUPAC Name5-(4-phenylphenyl)-17-thia-5,12-diazatricyclo[12.2.1.02,6]heptadeca-1(16),2(6),3,14-tetraen-13-one
SMILESO=C1NCCCCCc2c(ccn2-c2ccc(-c3ccccc3)cc2)-c2ccc1s2
InChIInChI=1S/C26H24N2OS/c29-26-25-15-14-24(30-25)22-16-18-28(23(22)9-5-2-6-17-27-26)21-12-10-20(11-13-21)19-7-3-1-4-8-19/h1,3-4,7-8,10-16,18H,2,5-6,9,17H2,(H,27,29)
InChIKeyZXSJIVMBCCGONF-UHFFFAOYSA-N
XLogP6.33
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylphenyl)-17-thia-5,12-diazatricyclo[12.2.1.02,6]heptadeca-1(16),2(6),3,14-tetraen-13-one?
The IUPAC name of 5-(4-phenylphenyl)-17-thia-5,12-diazatricyclo[12.2.1.02,6]heptadeca-1(16),2(6),3,14-tetraen-13-one (CID 118873612) is 5-(4-phenylphenyl)-17-thia-5,12-diazatricyclo[12.2.1.02,6]heptadeca-1(16),2(6),3,14-tetraen-13-one.
What is the SMILES notation for 5-(4-phenylphenyl)-17-thia-5,12-diazatricyclo[12.2.1.02,6]heptadeca-1(16),2(6),3,14-tetraen-13-one?
The canonical SMILES for 5-(4-phenylphenyl)-17-thia-5,12-diazatricyclo[12.2.1.02,6]heptadeca-1(16),2(6),3,14-tetraen-13-one is O=C1NCCCCCc2c(ccn2-c2ccc(-c3ccccc3)cc2)-c2ccc1s2.
What is the InChIKey of 5-(4-phenylphenyl)-17-thia-5,12-diazatricyclo[12.2.1.02,6]heptadeca-1(16),2(6),3,14-tetraen-13-one?
The InChIKey is ZXSJIVMBCCGONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2OS/c29-26-25-15-14-24(30-25)22-16-18-28(23(22)9-5-2-6-17-27-26)21-12-10-20(11-13-21)19-7-3-1-4-8-19/h1,3-4,7-8,10-16,18H,2,5-6,9,17H2,(H,27,29).
What are the key properties of 5-(4-phenylphenyl)-17-thia-5,12-diazatricyclo[12.2.1.02,6]heptadeca-1(16),2(6),3,14-tetraen-13-one?
5-(4-phenylphenyl)-17-thia-5,12-diazatricyclo[12.2.1.02,6]heptadeca-1(16),2(6),3,14-tetraen-13-one has a molecular weight of 412.56 g/mol, XLogP of 6.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylphenyl)-17-thia-5,12-diazatricyclo[12.2.1.02,6]heptadeca-1(16),2(6),3,14-tetraen-13-one is sourced from PubChem (CID 118873612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).