CID 53388707

C32H33N3Ni — CID 53388707

IUPAC—
SMILESCCC1=C(C)/C2=C/c3[c-]c(ccc3)/C=c3/[n-]/c(c(CC)c3C)=C\C3=N/C(=C\C1=N2)C(CC)=C3CC.[Ni+2]
InChIInChI=1S/C32H33N3.Ni/c1-7-23-19(5)27-15-21-12-11-13-22(14-21)16-28-20(6)24(8-2)30(34-28)18-32-26(10-4)25(9-3)31(35-32)17-29(23)33-27;/h11-13,15-18H,7-10H2,1-6H3;/q-2;+2/b27-15-,28-16+,30-18-,31-17-;
InChIKeyKFNMEJZBFNCJAG-VZOJINNTSA-N
MW518.33 g/mol
LogP5.91
Rot. Bonds4

About CID 53388707

CID 53388707 (PubChem CID 53388707) has the molecular formula C32H33N3Ni and a molecular weight of 518.33 g/mol.

Molecular Properties

Compound NameCID 53388707
PubChem CID53388707
Molecular FormulaC32H33N3Ni
Molecular Weight518.33 g/mol
Exact Mass517.20
IUPAC Name—
SMILESCCC1=C(C)/C2=C/c3[c-]c(ccc3)/C=c3/[n-]/c(c(CC)c3C)=C\C3=N/C(=C\C1=N2)C(CC)=C3CC.[Ni+2]
InChIInChI=1S/C32H33N3.Ni/c1-7-23-19(5)27-15-21-12-11-13-22(14-21)16-28-20(6)24(8-2)30(34-28)18-32-26(10-4)25(9-3)31(35-32)17-29(23)33-27;/h11-13,15-18H,7-10H2,1-6H3;/q-2;+2/b27-15-,28-16+,30-18-,31-17-;
InChIKeyKFNMEJZBFNCJAG-VZOJINNTSA-N
XLogP5.91
TPSA38.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.33
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 53388707 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 53388707?
The IUPAC name of CID 53388707 (CID 53388707) is not available.
What is the SMILES notation for CID 53388707?
The canonical SMILES for CID 53388707 is CCC1=C(C)/C2=C/c3[c-]c(ccc3)/C=c3/[n-]/c(c(CC)c3C)=C\C3=N/C(=C\C1=N2)C(CC)=C3CC.[Ni+2].
What is the InChIKey of CID 53388707?
The InChIKey is KFNMEJZBFNCJAG-VZOJINNTSA-N. The full InChI is InChI=1S/C32H33N3.Ni/c1-7-23-19(5)27-15-21-12-11-13-22(14-21)16-28-20(6)24(8-2)30(34-28)18-32-26(10-4)25(9-3)31(35-32)17-29(23)33-27;/h11-13,15-18H,7-10H2,1-6H3;/q-2;+2/b27-15-,28-16+,30-18-,31-17-;.
What are the key properties of CID 53388707?
CID 53388707 has a molecular weight of 518.33 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53388707 is sourced from PubChem (CID 53388707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).