(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile

C38H8F10N4 — CID 58509815

IUPAC(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3c(F)c(F)c(F)c(F)c3F)ccc2-c2cc3c(cc21)-c1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H8F10N4/c1-51-23(11-49)27-19-7-13(25-29(39)33(43)37(47)34(44)30(25)40)3-5-15(19)17-10-22-18(9-21(17)27)16-6-4-14(8-20(16)28(22)24(12-50)52-2)26-31(41)35(45)38(48)36(46)32(26)42/h3-10H/b27-23-,28-24+
InChIKeyVZZILJBSOMEBJP-VRQWBOTBSA-N
MW710.49 g/mol
LogP10.78
Rot. Bonds2

About (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile (PubChem CID 58509815) has the molecular formula C38H8F10N4 and a molecular weight of 710.49 g/mol. Its IUPAC name is (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
PubChem CID58509815
Molecular FormulaC38H8F10N4
Molecular Weight710.49 g/mol
Exact Mass710.06
IUPAC Name(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3c(F)c(F)c(F)c(F)c3F)ccc2-c2cc3c(cc21)-c1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H8F10N4/c1-51-23(11-49)27-19-7-13(25-29(39)33(43)37(47)34(44)30(25)40)3-5-15(19)17-10-22-18(9-21(17)27)16-6-4-14(8-20(16)28(22)24(12-50)52-2)26-31(41)35(45)38(48)36(46)32(26)42/h3-10H/b27-23-,28-24+
InChIKeyVZZILJBSOMEBJP-VRQWBOTBSA-N
XLogP10.78
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.49
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile (CID 58509815) is (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(-c3c(F)c(F)c(F)c(F)c3F)ccc2-c2cc3c(cc21)-c1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1/C3=C(/C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
The InChIKey is VZZILJBSOMEBJP-VRQWBOTBSA-N. The full InChI is InChI=1S/C38H8F10N4/c1-51-23(11-49)27-19-7-13(25-29(39)33(43)37(47)34(44)30(25)40)3-5-15(19)17-10-22-18(9-21(17)27)16-6-4-14(8-20(16)28(22)24(12-50)52-2)26-31(41)35(45)38(48)36(46)32(26)42/h3-10H/b27-23-,28-24+.
What are the key properties of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile has a molecular weight of 710.49 g/mol, XLogP of 10.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58509815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).