(3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile

C29H3F12N9 — CID 176690207

About (3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile

(3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile (PubChem CID 176690207) has the molecular formula C29H3F12N9 and a molecular weight of 705.38 g/mol. Its IUPAC name is (3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile.

Molecular Properties

• Compound Name: (3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
• PubChem CID: 176690207
• Molecular Formula: C29H3F12N9
• Molecular Weight: 705.38 g/mol
• Exact Mass: 705.03
• IUPAC Name: (3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
• SMILES: N#C/C(c1c(C#N)cnc(C(F)(F)F)c1C(F)(F)F)=c1/c(C#N)c/c(=C(\C#N)c2c(C#N)cnc(C(F)(F)F)c2C(F)(F)F)c(C#N)c1C#N
• InChI: InChI=1S/C29H3F12N9/c30-26(31,32)22-20(12(3-43)9-49-24(22)28(36,37)38)16(6-46)14-1-11(2-42)19(17(7-47)15(14)5-45)18(8-48)21-13(4-44)10-50-25(29(39,40)41)23(21)27(33,34)35/h1,9-10H/b16-14-,19-18+
• InChIKey: ABZCZDZGOVRKRW-VVKZTZMDSA-N
• XLogP: 5.36
• TPSA: 192.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.38
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?

The IUPAC name of (3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile (CID 176690207) is (3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile.

What is the SMILES notation for (3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?

The canonical SMILES for (3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile is N#C/C(c1c(C#N)cnc(C(F)(F)F)c1C(F)(F)F)=c1/c(C#N)c/c(=C(\C#N)c2c(C#N)cnc(C(F)(F)F)c2C(F)(F)F)c(C#N)c1C#N.

What is the InChIKey of (3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?

The InChIKey is ABZCZDZGOVRKRW-VVKZTZMDSA-N. The full InChI is InChI=1S/C29H3F12N9/c30-26(31,32)22-20(12(3-43)9-49-24(22)28(36,37)38)16(6-46)14-1-11(2-42)19(17(7-47)15(14)5-45)18(8-48)21-13(4-44)10-50-25(29(39,40)41)23(21)27(33,34)35/h1,9-10H/b16-14-,19-18+.

What are the key properties of (3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?

(3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile has a molecular weight of 705.38 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile is sourced from PubChem (CID 176690207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).