(11R,14Z)-14-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C34H22FI2N3O4S — CID 99686287

About (11R,14Z)-14-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R,14Z)-14-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 99686287) has the molecular formula C34H22FI2N3O4S and a molecular weight of 841.44 g/mol. Its IUPAC name is (11R,14Z)-14-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-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,14Z)-14-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 99686287
• Molecular Formula: C34H22FI2N3O4S
• Molecular Weight: 841.44 g/mol
• Exact Mass: 840.94
• IUPAC Name: (11R,14Z)-14-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-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(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C34H22FI2N3O4S/c35-23-10-7-22(8-11-23)31-26-14-9-21-3-1-2-4-25(21)30(26)38-34-39(31)33(41)29(45-34)17-20-15-27(36)32(28(37)16-20)44-18-19-5-12-24(13-6-19)40(42)43/h1-8,10-13,15-17,31H,9,14,18H2/b29-17-/t31-/m1/s1
• InChIKey: FXMNXLWOKSORKO-QQMBNGEASA-N
• XLogP: 7.15
• TPSA: 86.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.44
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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,14Z)-14-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-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,14Z)-14-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 99686287) is (11R,14Z)-14-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-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,14Z)-14-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-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,14Z)-14-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-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(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (11R,14Z)-14-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-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 FXMNXLWOKSORKO-QQMBNGEASA-N. The full InChI is InChI=1S/C34H22FI2N3O4S/c35-23-10-7-22(8-11-23)31-26-14-9-21-3-1-2-4-25(21)30(26)38-34-39(31)33(41)29(45-34)17-20-15-27(36)32(28(37)16-20)44-18-19-5-12-24(13-6-19)40(42)43/h1-8,10-13,15-17,31H,9,14,18H2/b29-17-/t31-/m1/s1.

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

(11R,14Z)-14-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-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 841.44 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14Z)-14-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-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 99686287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).