(2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile

C45F27N3 — CID 123749409

IUPAC(2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile
SMILES[C-]#[N+]/C(=C1C(=C(\C#N)c2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)C/1=C(\C#N)c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F)c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C45F27N3/c1-75-45(17-34(62)26(54)13(27(55)35(17)63)16-32(60)40(68)44(72)41(69)33(16)61)10-6(4(2-73)8-18(46)22(50)11(23(51)19(8)47)14-28(56)36(64)42(70)37(65)29(14)57)7(10)5(3-74)9-20(48)24(52)12(25(53)21(9)49)15-30(58)38(66)43(71)39(67)31(15)59/b6-4-,7-5+,45-10+
InChIKeyJATQMURAJIGKDW-OEWUPSECSA-N
MW1095.46 g/mol
LogP15.04
Rot. Bonds6

About (2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile

(2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile (PubChem CID 123749409) has the molecular formula C45F27N3 and a molecular weight of 1095.46 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile
PubChem CID123749409
Molecular FormulaC45F27N3
Molecular Weight1095.46 g/mol
Exact Mass1094.97
IUPAC Name(2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile
SMILES[C-]#[N+]/C(=C1C(=C(\C#N)c2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)C/1=C(\C#N)c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F)c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C45F27N3/c1-75-45(17-34(62)26(54)13(27(55)35(17)63)16-32(60)40(68)44(72)41(69)33(16)61)10-6(4(2-73)8-18(46)22(50)11(23(51)19(8)47)14-28(56)36(64)42(70)37(65)29(14)57)7(10)5(3-74)9-20(48)24(52)12(25(53)21(9)49)15-30(58)38(66)43(71)39(67)31(15)59/b6-4-,7-5+,45-10+
InChIKeyJATQMURAJIGKDW-OEWUPSECSA-N
XLogP15.04
TPSA51.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.46
LogP ≤ 515.04
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-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile with MolForge

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Related Compounds

(2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
CID 140827234
4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile
CID 158613948
4-[cyano-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile
CID 157336310
4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 59575031
2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
CID 76832781
4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile
CID 161424627
CID 157067025
CID 157067025
4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
CID 157157959
4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
CID 163567189
2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile
CID 170528758
(3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
CID 153489484
2-[2,3-bis[cyano-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]acetonitrile
CID 123852467

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile?
The IUPAC name of (2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile (CID 123749409) is (2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile.
What is the SMILES notation for (2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile?
The canonical SMILES for (2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile is [C-]#[N+]/C(=C1C(=C(\C#N)c2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)C/1=C(\C#N)c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F)c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of (2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile?
The InChIKey is JATQMURAJIGKDW-OEWUPSECSA-N. The full InChI is InChI=1S/C45F27N3/c1-75-45(17-34(62)26(54)13(27(55)35(17)63)16-32(60)40(68)44(72)41(69)33(16)61)10-6(4(2-73)8-18(46)22(50)11(23(51)19(8)47)14-28(56)36(64)42(70)37(65)29(14)57)7(10)5(3-74)9-20(48)24(52)12(25(53)21(9)49)15-30(58)38(66)43(71)39(67)31(15)59/b6-4-,7-5+,45-10+.
What are the key properties of (2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile?
(2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile has a molecular weight of 1095.46 g/mol, XLogP of 15.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile is sourced from PubChem (CID 123749409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).