15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile

C20H8IN3 — CID 134450418

IUPAC15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(C#N)cc3c4cc(I)ccc4n2c31
InChIInChI=1S/C20H8IN3/c21-13-2-4-19-15(8-13)17-7-12(10-23)6-16-14-5-11(9-22)1-3-18(14)24(19)20(16)17/h1-8H
InChIKeyVDPSZUJYNBJJFK-UHFFFAOYSA-N
MW417.21 g/mol
LogP5.18
Rot. Bonds

About 15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile

15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile (PubChem CID 134450418) has the molecular formula C20H8IN3 and a molecular weight of 417.21 g/mol. Its IUPAC name is 15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile.

Molecular Properties

Compound Name15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile
PubChem CID134450418
Molecular FormulaC20H8IN3
Molecular Weight417.21 g/mol
Exact Mass416.98
IUPAC Name15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(C#N)cc3c4cc(I)ccc4n2c31
InChIInChI=1S/C20H8IN3/c21-13-2-4-19-15(8-13)17-7-12(10-23)6-16-14-5-11(9-22)1-3-18(14)24(19)20(16)17/h1-8H
InChIKeyVDPSZUJYNBJJFK-UHFFFAOYSA-N
XLogP5.18
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile with MolForge

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Related Compounds

10-bromo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-bromo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene-5-carbonitrile;10-bromo-5-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;10-carbazol-9-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene-5-carbonitrile
CID 161475824
2,14,26-triazadecacyclo[24.10.1.12,9.114,21.03,8.015,20.027,32.033,37.013,39.025,38]nonatriaconta-1(36),3(8),4,6,9(39),10,12,15,17,19,21(38),22,24,27,29,31,33(37),34-octadecaene-6-carbonitrile
CID 162480597
5,15-di(carbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-10-carbonitrile
CID 134450403
5,15-bis(3-carbazol-9-ylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-10-carbonitrile
CID 134450401
8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile
CID 146376411
10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
CID 164529050
12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile
CID 166779752
9-methylcarbazole-1,6-dicarbonitrile
CID 122501071
10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
CID 164529101
9-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-(9-phenyl-6-triphenylsilylcarbazol-3-yl)carbazole-3-carbonitrile
CID 123547458
2,6-diiodoanthracene-9,10-dicarbonitrile
CID 132838305
3-bromo-4-iodobenzonitrile
CID 26598355

Frequently Asked Questions

What is the IUPAC name of 15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile?
The IUPAC name of 15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile (CID 134450418) is 15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile.
What is the SMILES notation for 15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile?
The canonical SMILES for 15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)cc3c4cc(I)ccc4n2c31.
What is the InChIKey of 15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile?
The InChIKey is VDPSZUJYNBJJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8IN3/c21-13-2-4-19-15(8-13)17-7-12(10-23)6-16-14-5-11(9-22)1-3-18(14)24(19)20(16)17/h1-8H.
What are the key properties of 15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile?
15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile has a molecular weight of 417.21 g/mol, XLogP of 5.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile is sourced from PubChem (CID 134450418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).