[6-cyanoimino-5-cyclohexa-2,4-dien-1-ylidene-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide

C42H22F6N4 — CID 162558216

IUPAC[6-cyanoimino-5-cyclohexa-2,4-dien-1-ylidene-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILESN#C/N=c1\c2cc(=C3C=C(C(F)(F)F)C=CC3)ccc2c2c(=C3C=CC=CC3)c3/c(=N/C#N)c4cc(-c5cccc(C(F)(F)F)c5)ccc4c3cc12
InChIInChI=1S/C42H22F6N4/c43-41(44,45)28-10-4-8-24(16-28)26-12-14-30-32-20-35-37(36(23-6-2-1-3-7-23)38(32)40(52-22-50)33(30)18-26)31-15-13-27(19-34(31)39(35)51-21-49)25-9-5-11-29(17-25)42(46,47)48/h1-6,8,10-20H,7,9H2/b27-25?,36-23?,51-39+,52-40+
InChIKeyCPDPAPFFQAUJEI-RIIPIIFGSA-N
MW696.65 g/mol
LogP8.89
Rot. Bonds1

About [6-cyanoimino-5-cyclohexa-2,4-dien-1-ylidene-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide

[6-cyanoimino-5-cyclohexa-2,4-dien-1-ylidene-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 162558216) has the molecular formula C42H22F6N4 and a molecular weight of 696.65 g/mol. Its IUPAC name is [6-cyanoimino-5-cyclohexa-2,4-dien-1-ylidene-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[6-cyanoimino-5-cyclohexa-2,4-dien-1-ylidene-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID162558216
Molecular FormulaC42H22F6N4
Molecular Weight696.65 g/mol
Exact Mass696.17
IUPAC Name[6-cyanoimino-5-cyclohexa-2,4-dien-1-ylidene-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILESN#C/N=c1\c2cc(=C3C=C(C(F)(F)F)C=CC3)ccc2c2c(=C3C=CC=CC3)c3/c(=N/C#N)c4cc(-c5cccc(C(F)(F)F)c5)ccc4c3cc12
InChIInChI=1S/C42H22F6N4/c43-41(44,45)28-10-4-8-24(16-28)26-12-14-30-32-20-35-37(36(23-6-2-1-3-7-23)38(32)40(52-22-50)33(30)18-26)31-15-13-27(19-34(31)39(35)51-21-49)25-9-5-11-29(17-25)42(46,47)48/h1-6,8,10-20H,7,9H2/b27-25?,36-23?,51-39+,52-40+
InChIKeyCPDPAPFFQAUJEI-RIIPIIFGSA-N
XLogP8.89
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.65
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 162567490
[(6Z)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123831706
[8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 139501530
[2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 91363734
[(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 58509801
[6-imino-5,11-diphenyl-2,8-bis(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 144950147
(10-cyanoimino-2,8-dinaphthalen-2-ylindeno[2,1-b]fluoren-12-ylidene)cyanamide
CID 88884274
(1E,3Z,5Z)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]cycloocta-1,3,5-triene
CID 170402726
(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,8,11-trimethyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide
CID 172920136
(1E,3Z,5Z)-1-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]phenyl]cycloocta-1,3,5-triene
CID 170397813
9-[3-[2,7-bis(6-cyclohexa-2,4-dien-1-ylidene-3-pyridinylidene)carbazol-9-yl]-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-2,7-bis(6-phenyl-3-pyridinyl)carbazole
CID 162611053
[(6Z)-6-isocyanoimino-2,8-bis[4-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123218612

Frequently Asked Questions

What is the IUPAC name of [6-cyanoimino-5-cyclohexa-2,4-dien-1-ylidene-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [6-cyanoimino-5-cyclohexa-2,4-dien-1-ylidene-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 162558216) is [6-cyanoimino-5-cyclohexa-2,4-dien-1-ylidene-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [6-cyanoimino-5-cyclohexa-2,4-dien-1-ylidene-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [6-cyanoimino-5-cyclohexa-2,4-dien-1-ylidene-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide is N#C/N=c1\c2cc(=C3C=C(C(F)(F)F)C=CC3)ccc2c2c(=C3C=CC=CC3)c3/c(=N/C#N)c4cc(-c5cccc(C(F)(F)F)c5)ccc4c3cc12.
What is the InChIKey of [6-cyanoimino-5-cyclohexa-2,4-dien-1-ylidene-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is CPDPAPFFQAUJEI-RIIPIIFGSA-N. The full InChI is InChI=1S/C42H22F6N4/c43-41(44,45)28-10-4-8-24(16-28)26-12-14-30-32-20-35-37(36(23-6-2-1-3-7-23)38(32)40(52-22-50)33(30)18-26)31-15-13-27(19-34(31)39(35)51-21-49)25-9-5-11-29(17-25)42(46,47)48/h1-6,8,10-20H,7,9H2/b27-25?,36-23?,51-39+,52-40+.
What are the key properties of [6-cyanoimino-5-cyclohexa-2,4-dien-1-ylidene-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
[6-cyanoimino-5-cyclohexa-2,4-dien-1-ylidene-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 696.65 g/mol, XLogP of 8.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyanoimino-5-cyclohexa-2,4-dien-1-ylidene-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 162558216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).