(11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C44H33N3OS — CID 124597823

About (11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124597823) has the molecular formula C44H33N3OS and a molecular weight of 651.84 g/mol. Its IUPAC name is (11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: (11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124597823
• Molecular Formula: C44H33N3OS
• Molecular Weight: 651.84 g/mol
• Exact Mass: 651.23
• IUPAC Name: (11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: Cc1ccc(-n2c(-c3ccccc3)cc(/C=c3/sc4n(c3=O)[C@@H](c3ccccc3)C3=C(N=4)c4ccccc4CC3)c2-c2ccccc2)cc1
• InChI: InChI=1S/C44H33N3OS/c1-29-21-24-35(25-22-29)46-38(31-14-5-2-6-15-31)27-34(41(46)32-16-7-3-8-17-32)28-39-43(48)47-42(33-18-9-4-10-19-33)37-26-23-30-13-11-12-20-36(30)40(37)45-44(47)49-39/h2-22,24-25,27-28,42H,23,26H2,1H3/b39-28+/t42-/m0/s1
• InChIKey: ZPVAHJSCZDMOAO-SFVRXVMQSA-N
• XLogP: 8.75
• TPSA: 39.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.84
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of (11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124597823) is (11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for (11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for (11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is Cc1ccc(-n2c(-c3ccccc3)cc(/C=c3/sc4n(c3=O)[C@@H](c3ccccc3)C3=C(N=4)c4ccccc4CC3)c2-c2ccccc2)cc1.

What is the InChIKey of (11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is ZPVAHJSCZDMOAO-SFVRXVMQSA-N. The full InChI is InChI=1S/C44H33N3OS/c1-29-21-24-35(25-22-29)46-38(31-14-5-2-6-15-31)27-34(41(46)32-16-7-3-8-17-32)28-39-43(48)47-42(33-18-9-4-10-19-33)37-26-23-30-13-11-12-20-36(30)40(37)45-44(47)49-39/h2-22,24-25,27-28,42H,23,26H2,1H3/b39-28+/t42-/m0/s1.

What are the key properties of (11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 651.84 g/mol, XLogP of 8.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 124597823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).