(11R,14E)-14-[[1-(4-nitrophenyl)-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

C43H30N4O3S — CID 124597828

About (11R,14E)-14-[[1-(4-nitrophenyl)-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

(11R,14E)-14-[[1-(4-nitrophenyl)-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 124597828) has the molecular formula C43H30N4O3S and a molecular weight of 682.81 g/mol. Its IUPAC name is (11R,14E)-14-[[1-(4-nitrophenyl)-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: (11R,14E)-14-[[1-(4-nitrophenyl)-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: 124597828
• Molecular Formula: C43H30N4O3S
• Molecular Weight: 682.81 g/mol
• Exact Mass: 682.20
• IUPAC Name: (11R,14E)-14-[[1-(4-nitrophenyl)-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: O=c1/c(=C\c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C43H30N4O3S/c48-42-38(51-43-44-39-35-19-11-10-12-28(35)20-25-36(39)41(46(42)43)31-17-8-3-9-18-31)27-32-26-37(29-13-4-1-5-14-29)45(40(32)30-15-6-2-7-16-30)33-21-23-34(24-22-33)47(49)50/h1-19,21-24,26-27,41H,20,25H2/b38-27+/t41-/m1/s1
• InChIKey: GWUFUYKARZWOOT-YCBDPUBJSA-N
• XLogP: 8.35
• TPSA: 82.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.81
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R,14E)-14-[[1-(4-nitrophenyl)-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 (11R,14E)-14-[[1-(4-nitrophenyl)-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 124597828) is (11R,14E)-14-[[1-(4-nitrophenyl)-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 (11R,14E)-14-[[1-(4-nitrophenyl)-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 (11R,14E)-14-[[1-(4-nitrophenyl)-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 O=c1/c(=C\c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (11R,14E)-14-[[1-(4-nitrophenyl)-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 GWUFUYKARZWOOT-YCBDPUBJSA-N. The full InChI is InChI=1S/C43H30N4O3S/c48-42-38(51-43-44-39-35-19-11-10-12-28(35)20-25-36(39)41(46(42)43)31-17-8-3-9-18-31)27-32-26-37(29-13-4-1-5-14-29)45(40(32)30-15-6-2-7-16-30)33-21-23-34(24-22-33)47(49)50/h1-19,21-24,26-27,41H,20,25H2/b38-27+/t41-/m1/s1.

What are the key properties of (11R,14E)-14-[[1-(4-nitrophenyl)-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?

(11R,14E)-14-[[1-(4-nitrophenyl)-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 682.81 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14E)-14-[[1-(4-nitrophenyl)-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 124597828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).