5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile

C40H14F2N8 — CID 123830283

IUPAC5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]/C(C#N)=c1/cc(-c2cc(F)cc(-c3cc(C#N)cc(C#N)c3)c2)/c(=C(\C#N)[N+]#[C-])cc1-c1cc(F)cc(-c2cc(C#N)cc([N+]#[C-])c2)c1
InChIInChI=1S/C40H14F2N8/c1-48-34-8-25(20-45)7-27(15-34)29-10-31(14-33(42)12-29)36-17-37(39(21-46)49-2)35(16-38(36)40(22-47)50-3)30-9-28(11-32(41)13-30)26-5-23(18-43)4-24(6-26)19-44/h4-17H/b39-37+,40-38-
InChIKeyKBLHOZYUSNVMBM-NVXIXPEWSA-N
MW644.60 g/mol
LogP7.90
Rot. Bonds4

About 5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile

5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile (PubChem CID 123830283) has the molecular formula C40H14F2N8 and a molecular weight of 644.60 g/mol. Its IUPAC name is 5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile
PubChem CID123830283
Molecular FormulaC40H14F2N8
Molecular Weight644.60 g/mol
Exact Mass644.13
IUPAC Name5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]/C(C#N)=c1/cc(-c2cc(F)cc(-c3cc(C#N)cc(C#N)c3)c2)/c(=C(\C#N)[N+]#[C-])cc1-c1cc(F)cc(-c2cc(C#N)cc([N+]#[C-])c2)c1
InChIInChI=1S/C40H14F2N8/c1-48-34-8-25(20-45)7-27(15-34)29-10-31(14-33(42)12-29)36-17-37(39(21-46)49-2)35(16-38(36)40(22-47)50-3)30-9-28(11-32(41)13-30)26-5-23(18-43)4-24(6-26)19-44/h4-17H/b39-37+,40-38-
InChIKeyKBLHOZYUSNVMBM-NVXIXPEWSA-N
XLogP7.90
TPSA132.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.60
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 176589195
5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile
CID 123527535
5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile
CID 153489575
(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
(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile
CID 154603630
(3E,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1-carbonitrile
CID 158023414
2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 118121436
5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile
CID 169061473
(3Z,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile
CID 168832493
5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile
CID 58299044
5-[9-[2-cyano-5-(4-cyano-2-fluorophenyl)-3-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 153302732

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile (CID 123830283) is 5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile is [C-]#[N+]/C(C#N)=c1/cc(-c2cc(F)cc(-c3cc(C#N)cc(C#N)c3)c2)/c(=C(\C#N)[N+]#[C-])cc1-c1cc(F)cc(-c2cc(C#N)cc([N+]#[C-])c2)c1.
What is the InChIKey of 5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile?
The InChIKey is KBLHOZYUSNVMBM-NVXIXPEWSA-N. The full InChI is InChI=1S/C40H14F2N8/c1-48-34-8-25(20-45)7-27(15-34)29-10-31(14-33(42)12-29)36-17-37(39(21-46)49-2)35(16-38(36)40(22-47)50-3)30-9-28(11-32(41)13-30)26-5-23(18-43)4-24(6-26)19-44/h4-17H/b39-37+,40-38-.
What are the key properties of 5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile?
5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile has a molecular weight of 644.60 g/mol, XLogP of 7.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 123830283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).