(2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-3-(3,5-difluoro-4-methylphenyl)-7-[3,5-difluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile

C40H17F7N4 — CID 161266108

IUPAC(2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-3-(3,5-difluoro-4-methylphenyl)-7-[3,5-difluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1\c2c(/c(=C(/C#N)[N+]#[C-])c3c1Cc1ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)cc1-3)-c1cc(-c3cc(F)c(C)c(F)c3)ccc1C2
InChIInChI=1S/C40H17F7N4/c1-18-29(41)12-23(13-30(18)42)19-4-6-21-10-27-35(33(16-48)50-2)28-11-22-7-5-20(24-14-31(43)39(32(44)15-24)40(45,46)47)9-26(22)37(28)38(34(17-49)51-3)36(27)25(21)8-19/h4-9,12-15H,10-11H2,1H3/b35-33+,38-34+
InChIKeyVDEZTIOEHJUJQN-JEQOUHBGSA-N
MW686.59 g/mol
LogP9.15
Rot. Bonds2

About (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-3-(3,5-difluoro-4-methylphenyl)-7-[3,5-difluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-3-(3,5-difluoro-4-methylphenyl)-7-[3,5-difluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile (PubChem CID 161266108) has the molecular formula C40H17F7N4 and a molecular weight of 686.59 g/mol. Its IUPAC name is (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-3-(3,5-difluoro-4-methylphenyl)-7-[3,5-difluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-3-(3,5-difluoro-4-methylphenyl)-7-[3,5-difluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile
PubChem CID161266108
Molecular FormulaC40H17F7N4
Molecular Weight686.59 g/mol
Exact Mass686.13
IUPAC Name(2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-3-(3,5-difluoro-4-methylphenyl)-7-[3,5-difluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1\c2c(/c(=C(/C#N)[N+]#[C-])c3c1Cc1ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)cc1-3)-c1cc(-c3cc(F)c(C)c(F)c3)ccc1C2
InChIInChI=1S/C40H17F7N4/c1-18-29(41)12-23(13-30(18)42)19-4-6-21-10-27-35(33(16-48)50-2)28-11-22-7-5-20(24-14-31(43)39(32(44)15-24)40(45,46)47)9-26(22)37(28)38(34(17-49)51-3)36(27)25(21)8-19/h4-9,12-15H,10-11H2,1H3/b35-33+,38-34+
InChIKeyVDEZTIOEHJUJQN-JEQOUHBGSA-N
XLogP9.15
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.59
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-8-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile
CID 158558416
(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-16-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile
CID 158391057
(2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-18-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile
CID 158497239
(5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile
CID 160880778
2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 59194454
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-difluoro-3,6-bis(3,4,5-trifluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123864529
(2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-10-methyl-4-(pentafluoro-λ6-sulfanyl)-6,12-dihydroindeno[1,2-b]fluoren-11-ylidene]-2-isocyanoacetonitrile
CID 159019150
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518215
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[2,1-a]inden-5-ylidene]-2-isocyanoacetonitrile
CID 161086357
1,3-difluoro-5-(4-methylphenyl)-2-(trifluoromethyl)benzene
CID 21026844
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(3,4-difluorophenyl)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 58012994
(2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-7-(2,3,5,6-tetrafluoro-4-methylphenyl)-17-[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile
CID 158440871

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-3-(3,5-difluoro-4-methylphenyl)-7-[3,5-difluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-3-(3,5-difluoro-4-methylphenyl)-7-[3,5-difluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile (CID 161266108) is (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-3-(3,5-difluoro-4-methylphenyl)-7-[3,5-difluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-3-(3,5-difluoro-4-methylphenyl)-7-[3,5-difluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-3-(3,5-difluoro-4-methylphenyl)-7-[3,5-difluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1\c2c(/c(=C(/C#N)[N+]#[C-])c3c1Cc1ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)cc1-3)-c1cc(-c3cc(F)c(C)c(F)c3)ccc1C2.
What is the InChIKey of (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-3-(3,5-difluoro-4-methylphenyl)-7-[3,5-difluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile?
The InChIKey is VDEZTIOEHJUJQN-JEQOUHBGSA-N. The full InChI is InChI=1S/C40H17F7N4/c1-18-29(41)12-23(13-30(18)42)19-4-6-21-10-27-35(33(16-48)50-2)28-11-22-7-5-20(24-14-31(43)39(32(44)15-24)40(45,46)47)9-26(22)37(28)38(34(17-49)51-3)36(27)25(21)8-19/h4-9,12-15H,10-11H2,1H3/b35-33+,38-34+.
What are the key properties of (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-3-(3,5-difluoro-4-methylphenyl)-7-[3,5-difluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-3-(3,5-difluoro-4-methylphenyl)-7-[3,5-difluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile has a molecular weight of 686.59 g/mol, XLogP of 9.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-3-(3,5-difluoro-4-methylphenyl)-7-[3,5-difluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 161266108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).