zinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene

C39H23N5OZn — CID 162457493

IUPACzinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene
SMILES[Zn+2].c1ccc2c(/N=c3\[n-]ccc4ccccc34)nccc2c1.c1cnc2c(c1)oc1ccc3c4ccccc4c4cc[n-]c4c3c12
InChIInChI=1S/C21H11N2O.C18H12N3.Zn/c1-2-5-13-12(4-1)14-7-8-16-19(18(14)20-15(13)9-11-23-20)21-17(24-16)6-3-10-22-21;1-3-7-15-13(5-1)9-11-19-17(15)21-18-16-8-4-2-6-14(16)10-12-20-18;/h1-11H;1-12H;/q2*-1;+2
InChIKeyNAHPUFWIYUZRHL-UHFFFAOYSA-N
MW643.04 g/mol
LogP8.97
Rot. Bonds1

About zinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene

zinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene (PubChem CID 162457493) has the molecular formula C39H23N5OZn and a molecular weight of 643.04 g/mol. Its IUPAC name is zinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene.

Molecular Properties

Compound Namezinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene
PubChem CID162457493
Molecular FormulaC39H23N5OZn
Molecular Weight643.04 g/mol
Exact Mass641.12
IUPAC Namezinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene
SMILES[Zn+2].c1ccc2c(/N=c3\[n-]ccc4ccccc34)nccc2c1.c1cnc2c(c1)oc1ccc3c4ccccc4c4cc[n-]c4c3c12
InChIInChI=1S/C21H11N2O.C18H12N3.Zn/c1-2-5-13-12(4-1)14-7-8-16-19(18(14)20-15(13)9-11-23-20)21-17(24-16)6-3-10-22-21;1-3-7-15-13(5-1)9-11-19-17(15)21-18-16-8-4-2-6-14(16)10-12-20-18;/h1-11H;1-12H;/q2*-1;+2
InChIKeyNAHPUFWIYUZRHL-UHFFFAOYSA-N
XLogP8.97
TPSA79.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.04
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze zinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene with MolForge

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Related Compounds

17-aza-3-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;iridium
CID 58239345
zinc bis(N-isoquinolin-1-ylpyridin-1-id-2-imine)
CID 156629591
13-isoquinolin-1-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 168746506
17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 138661052
copper;dizinc;bis(6-[2,6-di(propan-2-yl)phenyl]-N-[6-[2,6-di(propan-2-yl)phenyl]isoquinolin-1-yl]isoquinolin-2-id-1-imine);bis(4-[2,6-di(propan-2-yl)phenyl]-2-[[4-[2,6-di(propan-2-yl)phenyl]pyridin-1-id-2-ylidene]methyl]pyridine);bis(1-[[4-[2,6-di(propan-2-yl)phenyl]pyridin-1-id-2-ylidene]methyl]isoquinoline)
CID 157236408
9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 166801929
9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 166801334
11-oxa-3-azatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaene
CID 70245532
23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene
CID 176764976
22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 178088617
N,N-bis(4-phenanthren-9-ylphenyl)-[1]benzofuro[3,2-b]pyridin-7-amine
CID 168738244
2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline
CID 146511117

Frequently Asked Questions

What is the IUPAC name of zinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene?
The IUPAC name of zinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene (CID 162457493) is zinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene.
What is the SMILES notation for zinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene?
The canonical SMILES for zinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene is [Zn+2].c1ccc2c(/N=c3\[n-]ccc4ccccc34)nccc2c1.c1cnc2c(c1)oc1ccc3c4ccccc4c4cc[n-]c4c3c12.
What is the InChIKey of zinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene?
The InChIKey is NAHPUFWIYUZRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N2O.C18H12N3.Zn/c1-2-5-13-12(4-1)14-7-8-16-19(18(14)20-15(13)9-11-23-20)21-17(24-16)6-3-10-22-21;1-3-7-15-13(5-1)9-11-19-17(15)21-18-16-8-4-2-6-14(16)10-12-20-18;/h1-11H;1-12H;/q2*-1;+2.
What are the key properties of zinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene?
zinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene has a molecular weight of 643.04 g/mol, XLogP of 8.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene is sourced from PubChem (CID 162457493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).