(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[4-(trifluoromethoxy)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

C38H14F6N6O2 — CID 58012991

IUPAC(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[4-(trifluoromethoxy)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(OC(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H14F6N6O2/c1-47-29(17-45)31-27-15-21(19-3-9-23(10-4-19)51-37(39,40)41)7-13-25(27)33-35(31)49-34-26-14-8-22(20-5-11-24(12-6-20)52-38(42,43)44)16-28(26)32(36(34)50-33)30(18-46)48-2/h3-16H/b31-29-,32-30+
InChIKeyTVCINARUCLWQEC-SNQKRLHOSA-N
MW700.56 g/mol
LogP9.97
Rot. Bonds4

About (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[4-(trifluoromethoxy)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[4-(trifluoromethoxy)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 58012991) has the molecular formula C38H14F6N6O2 and a molecular weight of 700.56 g/mol. Its IUPAC name is (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[4-(trifluoromethoxy)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[4-(trifluoromethoxy)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 CID58012991
Molecular FormulaC38H14F6N6O2
Molecular Weight700.56 g/mol
Exact Mass700.11
IUPAC Name(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[4-(trifluoromethoxy)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(OC(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H14F6N6O2/c1-47-29(17-45)31-27-15-21(19-3-9-23(10-4-19)51-37(39,40)41)7-13-25(27)33-35(31)49-34-26-14-8-22(20-5-11-24(12-6-20)52-38(42,43)44)16-28(26)32(36(34)50-33)30(18-46)48-2/h3-16H/b31-29-,32-30+
InChIKeyTVCINARUCLWQEC-SNQKRLHOSA-N
XLogP9.97
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.56
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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[4-(trifluoromethoxy)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[4-(trifluoromethoxy)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[4-(trifluoromethoxy)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 58012991) is (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[4-(trifluoromethoxy)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[4-(trifluoromethoxy)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[4-(trifluoromethoxy)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(OC(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1/C3=C(/C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[4-(trifluoromethoxy)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 TVCINARUCLWQEC-SNQKRLHOSA-N. The full InChI is InChI=1S/C38H14F6N6O2/c1-47-29(17-45)31-27-15-21(19-3-9-23(10-4-19)51-37(39,40)41)7-13-25(27)33-35(31)49-34-26-14-8-22(20-5-11-24(12-6-20)52-38(42,43)44)16-28(26)32(36(34)50-33)30(18-46)48-2/h3-16H/b31-29-,32-30+.
What are the key properties of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[4-(trifluoromethoxy)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[4-(trifluoromethoxy)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 700.56 g/mol, XLogP of 9.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis[4-(trifluoromethoxy)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 58012991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).