(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

C46H21F3N4O — CID 58518195

IUPAC(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
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2cc3oc4cc5c(cc4c3cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc(C)cc2)ccc1-5
InChIInChI=1S/C46H21F3N4O/c1-24-4-6-25(7-5-24)27-10-14-30-32-20-42-34(18-38(32)44(36(30)16-27)40(22-50)52-2)35-19-39-33(21-43(35)54-42)31-15-11-28(17-37(31)45(39)41(23-51)53-3)26-8-12-29(13-9-26)46(47,48)49/h4-21H,1H3/b44-40+,45-41-
InChIKeyVCPOMHZDTZJBCJ-CTWUYAOBSA-N
MW702.70 g/mol
LogP12.61
Rot. Bonds2

About (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

(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 (PubChem CID 58518195) has the molecular formula C46H21F3N4O and a molecular weight of 702.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58518195
Molecular FormulaC46H21F3N4O
Molecular Weight702.70 g/mol
Exact Mass702.17
IUPAC Name(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
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2cc3oc4cc5c(cc4c3cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc(C)cc2)ccc1-5
InChIInChI=1S/C46H21F3N4O/c1-24-4-6-25(7-5-24)27-10-14-30-32-20-42-34(18-38(32)44(36(30)16-27)40(22-50)52-2)35-19-39-33(21-43(35)54-42)31-15-11-28(17-37(31)45(39)41(23-51)53-3)26-8-12-29(13-9-26)46(47,48)49/h4-21H,1H3/b44-40+,45-41-
InChIKeyVCPOMHZDTZJBCJ-CTWUYAOBSA-N
XLogP12.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.70
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2cc3oc4cc5c(cc4c3cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc(C)cc2)ccc1-5.
What is the InChIKey of (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?
The InChIKey is VCPOMHZDTZJBCJ-CTWUYAOBSA-N. The full InChI is InChI=1S/C46H21F3N4O/c1-24-4-6-25(7-5-24)27-10-14-30-32-20-42-34(18-38(32)44(36(30)16-27)40(22-50)52-2)35-19-39-33(21-43(35)54-42)31-15-11-28(17-37(31)45(39)41(23-51)53-3)26-8-12-29(13-9-26)46(47,48)49/h4-21H,1H3/b44-40+,45-41-.
What are the key properties of (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?
(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 has a molecular weight of 702.70 g/mol, XLogP of 12.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58518195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).