(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile

C38H12F8N6 — CID 58013041

IUPAC(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)c(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H12F8N6/c1-49-29(15-47)31-23-11-17(19-5-9-25(27(39)13-19)37(41,42)43)3-7-21(23)33-35(31)51-34-22-8-4-18(20-6-10-26(28(40)14-20)38(44,45)46)12-24(22)32(36(34)52-33)30(16-48)50-2/h3-14H/b31-29-,32-30+
InChIKeyKXNHDEFFHGIRSU-SNQKRLHOSA-N
MW704.54 g/mol
LogP10.49
Rot. Bonds2

About (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile (PubChem CID 58013041) has the molecular formula C38H12F8N6 and a molecular weight of 704.54 g/mol. Its IUPAC name is (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
PubChem CID58013041
Molecular FormulaC38H12F8N6
Molecular Weight704.54 g/mol
Exact Mass704.10
IUPAC Name(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)c(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H12F8N6/c1-49-29(15-47)31-23-11-17(19-5-9-25(27(39)13-19)37(41,42)43)3-7-21(23)33-35(31)51-34-22-8-4-18(20-6-10-26(28(40)14-20)38(44,45)46)12-24(22)32(36(34)52-33)30(16-48)50-2/h3-14H/b31-29-,32-30+
InChIKeyKXNHDEFFHGIRSU-SNQKRLHOSA-N
XLogP10.49
TPSA82.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.54
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile (CID 58013041) is (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)c(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1/C3=C(/C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile?
The InChIKey is KXNHDEFFHGIRSU-SNQKRLHOSA-N. The full InChI is InChI=1S/C38H12F8N6/c1-49-29(15-47)31-23-11-17(19-5-9-25(27(39)13-19)37(41,42)43)3-7-21(23)33-35(31)51-34-22-8-4-18(20-6-10-26(28(40)14-20)38(44,45)46)12-24(22)32(36(34)52-33)30(16-48)50-2/h3-14H/b31-29-,32-30+.
What are the key properties of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile has a molecular weight of 704.54 g/mol, XLogP of 10.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[3-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58013041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).