(17E)-14-bromo-17-[cyano(isocyano)methylidene]-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile

C18H3BrN8 — CID 172528141

IUPAC(17E)-14-bromo-17-[cyano(isocyano)methylidene]-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile
SMILES[C-]#[N+]/C(C#N)=C1\c2cc(Br)ccc2-c2nc3nc(C#N)c(C#N)nc3nc21
InChIInChI=1S/C18H3BrN8/c1-23-13(7-22)14-10-4-8(19)2-3-9(10)15-16(14)27-18-17(26-15)24-11(5-20)12(6-21)25-18/h2-4H/b14-13+
InChIKeyWNMABAVYFJMPJT-BUHFOSPRSA-N
MW411.18 g/mol
LogP3.11
Rot. Bonds

About (17E)-14-bromo-17-[cyano(isocyano)methylidene]-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile

(17E)-14-bromo-17-[cyano(isocyano)methylidene]-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile (PubChem CID 172528141) has the molecular formula C18H3BrN8 and a molecular weight of 411.18 g/mol. Its IUPAC name is (17E)-14-bromo-17-[cyano(isocyano)methylidene]-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile.

Molecular Properties

Compound Name(17E)-14-bromo-17-[cyano(isocyano)methylidene]-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile
PubChem CID172528141
Molecular FormulaC18H3BrN8
Molecular Weight411.18 g/mol
Exact Mass409.97
IUPAC Name(17E)-14-bromo-17-[cyano(isocyano)methylidene]-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile
SMILES[C-]#[N+]/C(C#N)=C1\c2cc(Br)ccc2-c2nc3nc(C#N)c(C#N)nc3nc21
InChIInChI=1S/C18H3BrN8/c1-23-13(7-22)14-10-4-8(19)2-3-9(10)15-16(14)27-18-17(26-15)24-11(5-20)12(6-21)25-18/h2-4H/b14-13+
InChIKeyWNMABAVYFJMPJT-BUHFOSPRSA-N
XLogP3.11
TPSA127.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.18
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

(17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile
CID 172528133
(9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 172528137
(9E)-9-[cyano(isocyano)methylidene]-7-phenanthren-9-ylindeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 172528076
9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 72539976
(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile
CID 58012957
2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile
CID 171050901
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(3,4-difluorophenyl)-7-[4-fluoro-3-(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 58012994
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 157329307
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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 58012966
7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile
CID 58084938
(2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile
CID 59194421
(11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile
CID 172528070

Frequently Asked Questions

What is the IUPAC name of (17E)-14-bromo-17-[cyano(isocyano)methylidene]-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile?
The IUPAC name of (17E)-14-bromo-17-[cyano(isocyano)methylidene]-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile (CID 172528141) is (17E)-14-bromo-17-[cyano(isocyano)methylidene]-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile.
What is the SMILES notation for (17E)-14-bromo-17-[cyano(isocyano)methylidene]-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile?
The canonical SMILES for (17E)-14-bromo-17-[cyano(isocyano)methylidene]-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile is [C-]#[N+]/C(C#N)=C1\c2cc(Br)ccc2-c2nc3nc(C#N)c(C#N)nc3nc21.
What is the InChIKey of (17E)-14-bromo-17-[cyano(isocyano)methylidene]-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile?
The InChIKey is WNMABAVYFJMPJT-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H3BrN8/c1-23-13(7-22)14-10-4-8(19)2-3-9(10)15-16(14)27-18-17(26-15)24-11(5-20)12(6-21)25-18/h2-4H/b14-13+.
What are the key properties of (17E)-14-bromo-17-[cyano(isocyano)methylidene]-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile?
(17E)-14-bromo-17-[cyano(isocyano)methylidene]-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile has a molecular weight of 411.18 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17E)-14-bromo-17-[cyano(isocyano)methylidene]-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile is sourced from PubChem (CID 172528141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).