4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile

C38H12F2N8 — CID 58012985

IUPAC4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C#N)c(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc([N+]#[C-])c(F)c2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H12F2N8/c1-44-30-11-8-22(15-29(30)40)20-7-10-25-27(13-20)34(32(18-43)46-3)38-36(25)48-37-33(31(17-42)45-2)26-12-19(6-9-24(26)35(37)47-38)21-4-5-23(16-41)28(39)14-21/h4-15H/b33-31-,34-32+
InChIKeyDOSUVODNJYEJRR-IUQQBYGBSA-N
MW618.57 g/mol
LogP8.88
Rot. Bonds2

About 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile

4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile (PubChem CID 58012985) has the molecular formula C38H12F2N8 and a molecular weight of 618.57 g/mol. Its IUPAC name is 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile
PubChem CID58012985
Molecular FormulaC38H12F2N8
Molecular Weight618.57 g/mol
Exact Mass618.12
IUPAC Name4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C#N)c(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc([N+]#[C-])c(F)c2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H12F2N8/c1-44-30-11-8-22(15-29(30)40)20-7-10-25-27(13-20)34(32(18-43)46-3)38-36(25)48-37-33(31(17-42)45-2)26-12-19(6-9-24(26)35(37)47-38)21-4-5-23(16-41)28(39)14-21/h4-15H/b33-31-,34-32+
InChIKeyDOSUVODNJYEJRR-IUQQBYGBSA-N
XLogP8.88
TPSA110.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.57
LogP ≤ 58.88
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'}

Analyze 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile (CID 58012985) is 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C#N)c(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc([N+]#[C-])c(F)c2)cc1/C3=C(/C#N)[N+]#[C-].
What is the InChIKey of 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile?
The InChIKey is DOSUVODNJYEJRR-IUQQBYGBSA-N. The full InChI is InChI=1S/C38H12F2N8/c1-44-30-11-8-22(15-29(30)40)20-7-10-25-27(13-20)34(32(18-43)46-3)38-36(25)48-37-33(31(17-42)45-2)26-12-19(6-9-24(26)35(37)47-38)21-4-5-23(16-41)28(39)14-21/h4-15H/b33-31-,34-32+.
What are the key properties of 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile?
4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile has a molecular weight of 618.57 g/mol, XLogP of 8.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 58012985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).