(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

C40H13F11N4 — CID 158558416

IUPAC(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
SMILES[C-]#[N+]/C(C#N)=c1\c2c(/c(=C(/C#N)[N+]#[C-])c3c1Cc1cc(-c4c(F)c(F)c(C(F)(F)F)c(F)c4F)ccc1-3)-c1ccc(-c3c(F)c(F)c(C)c(F)c3F)cc1C2
InChIInChI=1S/C40H13F11N4/c1-14-32(41)34(43)25(35(44)33(14)42)15-4-6-19-17(8-15)10-21-27(23(12-52)54-2)22-11-18-9-16(5-7-20(18)29(22)30(28(19)21)24(13-53)55-3)26-36(45)38(47)31(40(49,50)51)39(48)37(26)46/h4-9H,10-11H2,1H3/b27-23+,30-24+
InChIKeyHQORVNQOQBCUCW-SCLNUGESSA-N
MW758.55 g/mol
LogP9.71
Rot. Bonds2

About (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

(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 (PubChem CID 158558416) has the molecular formula C40H13F11N4 and a molecular weight of 758.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158558416
Molecular FormulaC40H13F11N4
Molecular Weight758.55 g/mol
Exact Mass758.10
IUPAC Name(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
SMILES[C-]#[N+]/C(C#N)=c1\c2c(/c(=C(/C#N)[N+]#[C-])c3c1Cc1cc(-c4c(F)c(F)c(C(F)(F)F)c(F)c4F)ccc1-3)-c1ccc(-c3c(F)c(F)c(C)c(F)c3F)cc1C2
InChIInChI=1S/C40H13F11N4/c1-14-32(41)34(43)25(35(44)33(14)42)15-4-6-19-17(8-15)10-21-27(23(12-52)54-2)22-11-18-9-16(5-7-20(18)29(22)30(28(19)21)24(13-53)55-3)26-36(45)38(47)31(40(49,50)51)39(48)37(26)46/h4-9H,10-11H2,1H3/b27-23+,30-24+
InChIKeyHQORVNQOQBCUCW-SCLNUGESSA-N
XLogP9.71
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.55
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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
(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
(5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile
CID 160880778
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-(2,3,4,5,6-pentafluorophenyl)-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 159206935
(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-17-(2,3,5,6-tetrafluoro-4-methylphenyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)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 159334093
(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
(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
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123280289
2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 59194454
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(C#N)=c1\c2c(/c(=C(/C#N)[N+]#[C-])c3c1Cc1cc(-c4c(F)c(F)c(C(F)(F)F)c(F)c4F)ccc1-3)-c1ccc(-c3c(F)c(F)c(C)c(F)c3F)cc1C2.
What is the InChIKey of (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?
The InChIKey is HQORVNQOQBCUCW-SCLNUGESSA-N. The full InChI is InChI=1S/C40H13F11N4/c1-14-32(41)34(43)25(35(44)33(14)42)15-4-6-19-17(8-15)10-21-27(23(12-52)54-2)22-11-18-9-16(5-7-20(18)29(22)30(28(19)21)24(13-53)55-3)26-36(45)38(47)31(40(49,50)51)39(48)37(26)46/h4-9H,10-11H2,1H3/b27-23+,30-24+.
What are the key properties of (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?
(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 has a molecular weight of 758.55 g/mol, XLogP of 9.71, 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]-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 is sourced from PubChem (CID 158558416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).