5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile

C58H22F6N10O2 — CID 155618526

IUPAC5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]C1=C(c2ccccn2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c1c(-c1ccc(OC(F)(F)F)cc1)c1c(c2-c2ccc(OC(F)(F)F)cc2)C(C#N)=C(c2ccccn2)/C1=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C58H22F6N10O2/c1-69-37-24-35(25-38(26-37)70-2)41(29-67)48-50(44-10-6-8-20-74-44)56(72-4)53-46(34-13-17-40(18-14-34)76-58(62,63)64)52-49(45(51(48)53)33-11-15-39(16-12-33)75-57(59,60)61)42(30-68)47(43-9-5-7-19-73-43)54(52)55(71-3)36-22-31(27-65)21-32(23-36)28-66/h5-26H/b48-41+,55-54-
InChIKeyBWIWBPVUMONRKU-DHBFJWJJSA-N
MW1004.87 g/mol
LogP14.92
Rot. Bonds8

About 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile

5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile (PubChem CID 155618526) has the molecular formula C58H22F6N10O2 and a molecular weight of 1004.87 g/mol. Its IUPAC name is 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
PubChem CID155618526
Molecular FormulaC58H22F6N10O2
Molecular Weight1004.87 g/mol
Exact Mass1004.18
IUPAC Name5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]C1=C(c2ccccn2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c1c(-c1ccc(OC(F)(F)F)cc1)c1c(c2-c2ccc(OC(F)(F)F)cc2)C(C#N)=C(c2ccccn2)/C1=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C58H22F6N10O2/c1-69-37-24-35(25-38(26-37)70-2)41(29-67)48-50(44-10-6-8-20-74-44)56(72-4)53-46(34-13-17-40(18-14-34)76-58(62,63)64)52-49(45(51(48)53)33-11-15-39(16-12-33)75-57(59,60)61)42(30-68)47(43-9-5-7-19-73-43)54(52)55(71-3)36-22-31(27-65)21-32(23-36)28-66/h5-26H/b48-41+,55-54-
InChIKeyBWIWBPVUMONRKU-DHBFJWJJSA-N
XLogP14.92
TPSA156.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.87
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-Fluoro-2-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2-pyridin-2-ylphenyl]-6-[(4-methoxyphenyl)methyl]phenyl]pyridine
CID 134833888
2-(2-Phenyl-4-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]pyridine-4-carbonitrile
CID 162410583
4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 58383302
4-[4-[[2,6-difluoro-4-[2-fluoro-4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile
CID 58383447
4-[4-[[2,6-Difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile
CID 58383580
4-[4-[4-[Difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile
CID 58383616
4-[[2,6-Difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 58383619
4-[[2,6-Difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 58383633
4-[[2,6-Difluoro-4-[2-fluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 58383634
4-[4-[[2,6-Difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
CID 58383698
4-[[2,6-Difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 58383747
4-[4-[[2,6-Difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
CID 58383758

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile (CID 155618526) is 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile is [C-]#[N+]C1=C(c2ccccn2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c1c(-c1ccc(OC(F)(F)F)cc1)c1c(c2-c2ccc(OC(F)(F)F)cc2)C(C#N)=C(c2ccccn2)/C1=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1.
What is the InChIKey of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
The InChIKey is BWIWBPVUMONRKU-DHBFJWJJSA-N. The full InChI is InChI=1S/C58H22F6N10O2/c1-69-37-24-35(25-38(26-37)70-2)41(29-67)48-50(44-10-6-8-20-74-44)56(72-4)53-46(34-13-17-40(18-14-34)76-58(62,63)64)52-49(45(51(48)53)33-11-15-39(16-12-33)75-57(59,60)61)42(30-68)47(43-9-5-7-19-73-43)54(52)55(71-3)36-22-31(27-65)21-32(23-36)28-66/h5-26H/b48-41+,55-54-.
What are the key properties of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile has a molecular weight of 1004.87 g/mol, XLogP of 14.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155618526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).