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

C43H31N3OS — CID 124597820

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

(11R,14E)-11-phenyl-14-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124597820) has the molecular formula C43H31N3OS and a molecular weight of 637.81 g/mol. Its IUPAC name is (11R,14E)-11-phenyl-14-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-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: (11R,14E)-11-phenyl-14-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124597820
• Molecular Formula: C43H31N3OS
• Molecular Weight: 637.81 g/mol
• Exact Mass: 637.22
• IUPAC Name: (11R,14E)-11-phenyl-14-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: O=c1/c(=C\c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C43H31N3OS/c47-42-38(48-43-44-39-35-24-14-13-15-29(35)25-26-36(39)41(46(42)43)32-20-9-3-10-21-32)28-33-27-37(30-16-5-1-6-17-30)45(34-22-11-4-12-23-34)40(33)31-18-7-2-8-19-31/h1-24,27-28,41H,25-26H2/b38-28+/t41-/m1/s1
• InChIKey: NGALYAGHBDUYJN-PGZGAAMCSA-N
• XLogP: 8.44
• TPSA: 39.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.81
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11R,14E)-11-phenyl-14-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-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 (11R,14E)-11-phenyl-14-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124597820) is (11R,14E)-11-phenyl-14-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-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 (11R,14E)-11-phenyl-14-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-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 (11R,14E)-11-phenyl-14-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=c1/c(=C\c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (11R,14E)-11-phenyl-14-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-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 NGALYAGHBDUYJN-PGZGAAMCSA-N. The full InChI is InChI=1S/C43H31N3OS/c47-42-38(48-43-44-39-35-24-14-13-15-29(35)25-26-36(39)41(46(42)43)32-20-9-3-10-21-32)28-33-27-37(30-16-5-1-6-17-30)45(34-22-11-4-12-23-34)40(33)31-18-7-2-8-19-31/h1-24,27-28,41H,25-26H2/b38-28+/t41-/m1/s1.

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

(11R,14E)-11-phenyl-14-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-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 637.81 g/mol, XLogP of 8.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14E)-11-phenyl-14-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-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 124597820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).