(7S)-4-[(E)-cyano-[(2E,3Z)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl)methylidene]-3-[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluoro-7-methylcyclohepta-1,3,5-triene-1-carbonitrile

C33H6F17N5 — CID 162612168

About (7S)-4-[(E)-cyano-[(2E,3Z)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl)methylidene]-3-[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluoro-7-methylcyclohepta-1,3,5-triene-1-carbonitrile

(7S)-4-[(E)-cyano-[(2E,3Z)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl)methylidene]-3-[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluoro-7-methylcyclohepta-1,3,5-triene-1-carbonitrile (PubChem CID 162612168) has the molecular formula C33H6F17N5 and a molecular weight of 795.41 g/mol. Its IUPAC name is (7S)-4-[(E)-cyano-[(2E,3Z)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl)methylidene]-3-[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluoro-7-methylcyclohepta-1,3,5-triene-1-carbonitrile.

Molecular Properties

• Compound Name: (7S)-4-[(E)-cyano-[(2E,3Z)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl)methylidene]-3-[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluoro-7-methylcyclohepta-1,3,5-triene-1-carbonitrile
• PubChem CID: 162612168
• Molecular Formula: C33H6F17N5
• Molecular Weight: 795.41 g/mol
• Exact Mass: 795.04
• IUPAC Name: (7S)-4-[(E)-cyano-[(2E,3Z)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl)methylidene]-3-[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluoro-7-methylcyclohepta-1,3,5-triene-1-carbonitrile
• SMILES: C[C@@H]1C(F)=C(F)C(/C(C#N)=C2C(=C(\C#N)c3c(F)c(F)c(C(F)(F)F)c(F)c3C(F)(F)F)C/2=C(\C#N)C2C(F)=C(F)C(C#N)=C(F)C2F)=C(F)C(F)=C1C#N
• InChI: InChI=1S/C33H6F17N5/c1-7-8(2-51)22(35)27(40)17(26(39)21(7)34)10(4-53)14-13(15(14)11(5-54)18-28(41)23(36)12(6-55)24(37)29(18)42)9(3-52)16-19(32(45,46)47)30(43)20(33(48,49)50)31(44)25(16)38/h7,18,28H,1H3/b13-9-,14-10-,15-11-/t7-,18?,28?/m0/s1
• InChIKey: OUGFQJLKBMTBAJ-QHDGGMCVSA-N
• XLogP: 10.71
• TPSA: 118.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.41
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[(E)-cyano-[(2E,3Z)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl)methylidene]-3-[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluoro-7-methylcyclohepta-1,3,5-triene-1-carbonitrile?

The IUPAC name of (7S)-4-[(E)-cyano-[(2E,3Z)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl)methylidene]-3-[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluoro-7-methylcyclohepta-1,3,5-triene-1-carbonitrile (CID 162612168) is (7S)-4-[(E)-cyano-[(2E,3Z)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl)methylidene]-3-[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluoro-7-methylcyclohepta-1,3,5-triene-1-carbonitrile.

What is the SMILES notation for (7S)-4-[(E)-cyano-[(2E,3Z)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl)methylidene]-3-[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluoro-7-methylcyclohepta-1,3,5-triene-1-carbonitrile?

The canonical SMILES for (7S)-4-[(E)-cyano-[(2E,3Z)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl)methylidene]-3-[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluoro-7-methylcyclohepta-1,3,5-triene-1-carbonitrile is C[C@@H]1C(F)=C(F)C(/C(C#N)=C2C(=C(\C#N)c3c(F)c(F)c(C(F)(F)F)c(F)c3C(F)(F)F)C/2=C(\C#N)C2C(F)=C(F)C(C#N)=C(F)C2F)=C(F)C(F)=C1C#N.

What is the InChIKey of (7S)-4-[(E)-cyano-[(2E,3Z)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl)methylidene]-3-[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluoro-7-methylcyclohepta-1,3,5-triene-1-carbonitrile?

The InChIKey is OUGFQJLKBMTBAJ-QHDGGMCVSA-N. The full InChI is InChI=1S/C33H6F17N5/c1-7-8(2-51)22(35)27(40)17(26(39)21(7)34)10(4-53)14-13(15(14)11(5-54)18-28(41)23(36)12(6-55)24(37)29(18)42)9(3-52)16-19(32(45,46)47)30(43)20(33(48,49)50)31(44)25(16)38/h7,18,28H,1H3/b13-9-,14-10-,15-11-/t7-,18?,28?/m0/s1.

What are the key properties of (7S)-4-[(E)-cyano-[(2E,3Z)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl)methylidene]-3-[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluoro-7-methylcyclohepta-1,3,5-triene-1-carbonitrile?

(7S)-4-[(E)-cyano-[(2E,3Z)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl)methylidene]-3-[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluoro-7-methylcyclohepta-1,3,5-triene-1-carbonitrile has a molecular weight of 795.41 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-[(E)-cyano-[(2E,3Z)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl)methylidene]-3-[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluoro-7-methylcyclohepta-1,3,5-triene-1-carbonitrile is sourced from PubChem (CID 162612168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).