(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[3,4-dimethyl-5-(trifluoromethoxy)phenyl]-3-[3-methyl-4,5-bis(trifluoromethoxy)phenyl]indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile

C40H19F9N4O3 — CID 162059546

IUPAC(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[3,4-dimethyl-5-(trifluoromethoxy)phenyl]-3-[3-methyl-4,5-bis(trifluoromethoxy)phenyl]indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C2=C(/C(=C(\C#N)[N+]#[C-])c3ccc(-c4cc(C)c(C)c(OC(F)(F)F)c4)cc32)c2cc(-c3cc(C)c(OC(F)(F)F)c(OC(F)(F)F)c3)ccc21
InChIInChI=1S/C40H19F9N4O3/c1-18-10-23(14-31(20(18)3)54-38(41,42)43)21-6-8-25-27(12-21)35-34(30(17-51)53-5)26-9-7-22(13-28(26)36(35)33(25)29(16-50)52-4)24-11-19(2)37(56-40(47,48)49)32(15-24)55-39(44,45)46/h6-15H,1-3H3/b33-29+,34-30-
InChIKeyURPCMEDEGCXNFF-HQPXJFEFSA-N
MW774.60 g/mol
LogP11.89
Rot. Bonds5

About (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[3,4-dimethyl-5-(trifluoromethoxy)phenyl]-3-[3-methyl-4,5-bis(trifluoromethoxy)phenyl]indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[3,4-dimethyl-5-(trifluoromethoxy)phenyl]-3-[3-methyl-4,5-bis(trifluoromethoxy)phenyl]indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile (PubChem CID 162059546) has the molecular formula C40H19F9N4O3 and a molecular weight of 774.60 g/mol. Its IUPAC name is (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[3,4-dimethyl-5-(trifluoromethoxy)phenyl]-3-[3-methyl-4,5-bis(trifluoromethoxy)phenyl]indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[3,4-dimethyl-5-(trifluoromethoxy)phenyl]-3-[3-methyl-4,5-bis(trifluoromethoxy)phenyl]indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile
PubChem CID162059546
Molecular FormulaC40H19F9N4O3
Molecular Weight774.60 g/mol
Exact Mass774.13
IUPAC Name(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[3,4-dimethyl-5-(trifluoromethoxy)phenyl]-3-[3-methyl-4,5-bis(trifluoromethoxy)phenyl]indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C2=C(/C(=C(\C#N)[N+]#[C-])c3ccc(-c4cc(C)c(C)c(OC(F)(F)F)c4)cc32)c2cc(-c3cc(C)c(OC(F)(F)F)c(OC(F)(F)F)c3)ccc21
InChIInChI=1S/C40H19F9N4O3/c1-18-10-23(14-31(20(18)3)54-38(41,42)43)21-6-8-25-27(12-21)35-34(30(17-51)53-5)26-9-7-22(13-28(26)36(35)33(25)29(16-50)52-4)24-11-19(2)37(56-40(47,48)49)32(15-24)55-39(44,45)46/h6-15H,1-3H3/b33-29+,34-30-
InChIKeyURPCMEDEGCXNFF-HQPXJFEFSA-N
XLogP11.89
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.60
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(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
(2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58509761
(2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 140872818
(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile
CID 158023418
(2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]-7-fluorofluoren-9-ylidene]-2-isocyanoacetonitrile
CID 140872795
(2E)-2-[(25Z)-25-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]-2-isocyanoacetonitrile
CID 58518195
5-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile;5-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-isocyano-4-methylphenyl)indeno[2,1-a]inden-7-yl]-2-(trifluoromethoxy)benzonitrile;5-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-isocyano-4-methylphenyl)indeno[2,1-a]inden-7-yl]-2-(trifluoromethyl)benzonitrile;2-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-7-[2-isocyano-3-(trifluoromethoxy)phenyl]indeno[2,1-a]inden-2-yl]-6-methylbenzonitrile
CID 162163433
(3E)-3-[cyano(isocyano)methylidene]-2-[4-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-2,5-difluorophenyl]-6-methylindene-1-carbonitrile
CID 159019625
2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 59194454
(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile
CID 58518259
(3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile
CID 158979777
(2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethyl)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 140872807

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[3,4-dimethyl-5-(trifluoromethoxy)phenyl]-3-[3-methyl-4,5-bis(trifluoromethoxy)phenyl]indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[3,4-dimethyl-5-(trifluoromethoxy)phenyl]-3-[3-methyl-4,5-bis(trifluoromethoxy)phenyl]indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile (CID 162059546) is (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[3,4-dimethyl-5-(trifluoromethoxy)phenyl]-3-[3-methyl-4,5-bis(trifluoromethoxy)phenyl]indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[3,4-dimethyl-5-(trifluoromethoxy)phenyl]-3-[3-methyl-4,5-bis(trifluoromethoxy)phenyl]indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[3,4-dimethyl-5-(trifluoromethoxy)phenyl]-3-[3-methyl-4,5-bis(trifluoromethoxy)phenyl]indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C2=C(/C(=C(\C#N)[N+]#[C-])c3ccc(-c4cc(C)c(C)c(OC(F)(F)F)c4)cc32)c2cc(-c3cc(C)c(OC(F)(F)F)c(OC(F)(F)F)c3)ccc21.
What is the InChIKey of (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[3,4-dimethyl-5-(trifluoromethoxy)phenyl]-3-[3-methyl-4,5-bis(trifluoromethoxy)phenyl]indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile?
The InChIKey is URPCMEDEGCXNFF-HQPXJFEFSA-N. The full InChI is InChI=1S/C40H19F9N4O3/c1-18-10-23(14-31(20(18)3)54-38(41,42)43)21-6-8-25-27(12-21)35-34(30(17-51)53-5)26-9-7-22(13-28(26)36(35)33(25)29(16-50)52-4)24-11-19(2)37(56-40(47,48)49)32(15-24)55-39(44,45)46/h6-15H,1-3H3/b33-29+,34-30-.
What are the key properties of (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[3,4-dimethyl-5-(trifluoromethoxy)phenyl]-3-[3-methyl-4,5-bis(trifluoromethoxy)phenyl]indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[3,4-dimethyl-5-(trifluoromethoxy)phenyl]-3-[3-methyl-4,5-bis(trifluoromethoxy)phenyl]indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile has a molecular weight of 774.60 g/mol, XLogP of 11.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[3,4-dimethyl-5-(trifluoromethoxy)phenyl]-3-[3-methyl-4,5-bis(trifluoromethoxy)phenyl]indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 162059546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).