zinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine)

C52H52N6Zn — CID 156629527

IUPACzinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine)
SMILESCc1cccc(C)c1-c1c(/N=c2/cc(C(C)(C)C)cc[n-]2)ncc2ccccc12.Cc1cccc(C)c1-c1c(/N=c2/cc(C(C)(C)C)cc[n-]2)ncc2ccccc12.[Zn+2]
InChIInChI=1S/2C26H26N3.Zn/c2*1-17-9-8-10-18(2)23(17)24-21-12-7-6-11-19(21)16-28-25(24)29-22-15-20(13-14-27-22)26(3,4)5;/h2*6-16H,1-5H3;/q2*-1;+2
InChIKeyNBOSCAYVJGGMLX-UHFFFAOYSA-N
MW826.42 g/mol
LogP12.01
Rot. Bonds4

About zinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine)

zinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine) (PubChem CID 156629527) has the molecular formula C52H52N6Zn and a molecular weight of 826.42 g/mol. Its IUPAC name is zinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine).

Molecular Properties

Compound Namezinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine)
PubChem CID156629527
Molecular FormulaC52H52N6Zn
Molecular Weight826.42 g/mol
Exact Mass824.35
IUPAC Namezinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine)
SMILESCc1cccc(C)c1-c1c(/N=c2/cc(C(C)(C)C)cc[n-]2)ncc2ccccc12.Cc1cccc(C)c1-c1c(/N=c2/cc(C(C)(C)C)cc[n-]2)ncc2ccccc12.[Zn+2]
InChIInChI=1S/2C26H26N3.Zn/c2*1-17-9-8-10-18(2)23(17)24-21-12-7-6-11-19(21)16-28-25(24)29-22-15-20(13-14-27-22)26(3,4)5;/h2*6-16H,1-5H3;/q2*-1;+2
InChIKeyNBOSCAYVJGGMLX-UHFFFAOYSA-N
XLogP12.01
TPSA78.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.42
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze zinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

zinc bis(4-tert-butyl-N-isoquinolin-1-ylpyridin-1-id-2-imine)
CID 156629578
zinc bis(N-isoquinolin-1-ylpyridin-1-id-2-imine)
CID 156629591
6-tert-butyl-1-methylnaphthalene
CID 3019609
2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene
CID 139189737
2-methyl-1-(2-methylnaphthalen-1-yl)naphthalene;sulfane
CID 155977678
2-tert-butyl-N-[5-tert-butyl-2-(methylideneamino)-3-(2-methylphenyl)phenyl]phenanthridin-4-amine
CID 147361697
2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene
CID 58895436
9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate
CID 164678347
2-methylphenanthridine
CID 14384826
2-tert-butyl-4,8-dimethylquinoline
CID 59432974
10-methylphenanthridine
CID 101052009
ethane;4-methylisoquinolin-3-amine
CID 145004950

Frequently Asked Questions

What is the IUPAC name of zinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine)?
The IUPAC name of zinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine) (CID 156629527) is zinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine).
What is the SMILES notation for zinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine)?
The canonical SMILES for zinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine) is Cc1cccc(C)c1-c1c(/N=c2/cc(C(C)(C)C)cc[n-]2)ncc2ccccc12.Cc1cccc(C)c1-c1c(/N=c2/cc(C(C)(C)C)cc[n-]2)ncc2ccccc12.[Zn+2].
What is the InChIKey of zinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine)?
The InChIKey is NBOSCAYVJGGMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H26N3.Zn/c2*1-17-9-8-10-18(2)23(17)24-21-12-7-6-11-19(21)16-28-25(24)29-22-15-20(13-14-27-22)26(3,4)5;/h2*6-16H,1-5H3;/q2*-1;+2.
What are the key properties of zinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine)?
zinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine) has a molecular weight of 826.42 g/mol, XLogP of 12.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine) is sourced from PubChem (CID 156629527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).