(2E)-2-[(12E)-12-[cyano(isocyano)methylidene]-1,2,3,4-tetrafluoro-8-(3-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile

C33H12F4N4 — CID 58509766

IUPAC(2E)-2-[(12E)-12-[cyano(isocyano)methylidene]-1,2,3,4-tetrafluoro-8-(3-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\c2cc(-c3cccc(C)c3)ccc2-c2cc3c(cc21)-c1c(F)c(F)c(F)c(F)c1/C3=C(\C#N)[N+]#[C-]
InChIInChI=1S/C33H12F4N4/c1-15-5-4-6-16(9-15)17-7-8-18-19-11-22-23(12-21(19)26(20(18)10-17)24(13-38)40-2)28-29(27(22)25(14-39)41-3)31(35)33(37)32(36)30(28)34/h4-12H,1H3/b26-24+,27-25+
InChIKeyYPJPVMIDILEYCQ-OWUYFMIJSA-N
MW540.48 g/mol
LogP8.58
Rot. Bonds1

About (2E)-2-[(12E)-12-[cyano(isocyano)methylidene]-1,2,3,4-tetrafluoro-8-(3-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(12E)-12-[cyano(isocyano)methylidene]-1,2,3,4-tetrafluoro-8-(3-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile (PubChem CID 58509766) has the molecular formula C33H12F4N4 and a molecular weight of 540.48 g/mol. Its IUPAC name is (2E)-2-[(12E)-12-[cyano(isocyano)methylidene]-1,2,3,4-tetrafluoro-8-(3-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(12E)-12-[cyano(isocyano)methylidene]-1,2,3,4-tetrafluoro-8-(3-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
PubChem CID58509766
Molecular FormulaC33H12F4N4
Molecular Weight540.48 g/mol
Exact Mass540.10
IUPAC Name(2E)-2-[(12E)-12-[cyano(isocyano)methylidene]-1,2,3,4-tetrafluoro-8-(3-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\c2cc(-c3cccc(C)c3)ccc2-c2cc3c(cc21)-c1c(F)c(F)c(F)c(F)c1/C3=C(\C#N)[N+]#[C-]
InChIInChI=1S/C33H12F4N4/c1-15-5-4-6-16(9-15)17-7-8-18-19-11-22-23(12-21(19)26(20(18)10-17)24(13-38)40-2)28-29(27(22)25(14-39)41-3)31(35)33(37)32(36)30(28)34/h4-12H,1H3/b26-24+,27-25+
InChIKeyYPJPVMIDILEYCQ-OWUYFMIJSA-N
XLogP8.58
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 58.58
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'}

Analyze (2E)-2-[(12E)-12-[cyano(isocyano)methylidene]-1,2,3,4-tetrafluoro-8-(3-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(12E)-12-[cyano(isocyano)methylidene]-1,2,3,4-tetrafluoro-8-(3-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(12E)-12-[cyano(isocyano)methylidene]-1,2,3,4-tetrafluoro-8-(3-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile (CID 58509766) is (2E)-2-[(12E)-12-[cyano(isocyano)methylidene]-1,2,3,4-tetrafluoro-8-(3-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(12E)-12-[cyano(isocyano)methylidene]-1,2,3,4-tetrafluoro-8-(3-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(12E)-12-[cyano(isocyano)methylidene]-1,2,3,4-tetrafluoro-8-(3-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\c2cc(-c3cccc(C)c3)ccc2-c2cc3c(cc21)-c1c(F)c(F)c(F)c(F)c1/C3=C(\C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[(12E)-12-[cyano(isocyano)methylidene]-1,2,3,4-tetrafluoro-8-(3-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
The InChIKey is YPJPVMIDILEYCQ-OWUYFMIJSA-N. The full InChI is InChI=1S/C33H12F4N4/c1-15-5-4-6-16(9-15)17-7-8-18-19-11-22-23(12-21(19)26(20(18)10-17)24(13-38)40-2)28-29(27(22)25(14-39)41-3)31(35)33(37)32(36)30(28)34/h4-12H,1H3/b26-24+,27-25+.
What are the key properties of (2E)-2-[(12E)-12-[cyano(isocyano)methylidene]-1,2,3,4-tetrafluoro-8-(3-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(12E)-12-[cyano(isocyano)methylidene]-1,2,3,4-tetrafluoro-8-(3-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile has a molecular weight of 540.48 g/mol, XLogP of 8.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(12E)-12-[cyano(isocyano)methylidene]-1,2,3,4-tetrafluoro-8-(3-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58509766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).