(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-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

C34H10F4N8 — CID 58013024

IUPAC(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-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(-c3cc(F)nc(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(F)nc(F)c2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C34H10F4N8/c1-41-23(13-39)29-21-7-15(17-9-25(35)43-26(36)10-17)3-5-19(21)31-33(29)45-32-20-6-4-16(18-11-27(37)44-28(38)12-18)8-22(20)30(34(32)46-31)24(14-40)42-2/h3-12H/b29-23-,30-24+
InChIKeyNVPAPWJHZONCCT-UEUMJKGWSA-N
MW606.50 g/mol
LogP7.52
Rot. Bonds2

About (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-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(2,6-difluoro-4-pyridinyl)-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 58013024) has the molecular formula C34H10F4N8 and a molecular weight of 606.50 g/mol. Its IUPAC name is (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-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(2,6-difluoro-4-pyridinyl)-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 CID58013024
Molecular FormulaC34H10F4N8
Molecular Weight606.50 g/mol
Exact Mass606.10
IUPAC Name(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-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(-c3cc(F)nc(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(F)nc(F)c2)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C34H10F4N8/c1-41-23(13-39)29-21-7-15(17-9-25(35)43-26(36)10-17)3-5-19(21)31-33(29)45-32-20-6-4-16(18-11-27(37)44-28(38)12-18)8-22(20)30(34(32)46-31)24(14-40)42-2/h3-12H/b29-23-,30-24+
InChIKeyNVPAPWJHZONCCT-UEUMJKGWSA-N
XLogP7.52
TPSA107.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.50
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-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(2,6-difluoro-4-pyridinyl)-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 58013024) is (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-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(2,6-difluoro-4-pyridinyl)-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(2,6-difluoro-4-pyridinyl)-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(-c3cc(F)nc(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(F)nc(F)c2)cc1/C3=C(/C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-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 NVPAPWJHZONCCT-UEUMJKGWSA-N. The full InChI is InChI=1S/C34H10F4N8/c1-41-23(13-39)29-21-7-15(17-9-25(35)43-26(36)10-17)3-5-19(21)31-33(29)45-32-20-6-4-16(18-11-27(37)44-28(38)12-18)8-22(20)30(34(32)46-31)24(14-40)42-2/h3-12H/b29-23-,30-24+.
What are the key properties of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-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(2,6-difluoro-4-pyridinyl)-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 606.50 g/mol, XLogP of 7.52, 2 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(2,6-difluoro-4-pyridinyl)-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 58013024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).