CID 25149864

C31H34N4Ni — CID 25149864

IUPAC—
SMILESCCC1=C(C)/C2=C/c3[c-]c(n(C)c3)/C=c3\[n-]/c(c(CC)c3C)=C\C3=N/C(=C\C1=N2)C(CC)=C3CC.[Ni+2]
InChIInChI=1S/C31H34N4.Ni/c1-8-22-18(5)26-13-20-12-21(35(7)17-20)14-27-19(6)23(9-2)29(33-27)16-31-25(11-4)24(10-3)30(34-31)15-28(22)32-26;/h13-17H,8-11H2,1-7H3;/q-2;+2/b26-13-,27-14-,29-16-,30-15-;
InChIKeyNFNOAGQVNOGFNJ-XCTPTZFSSA-N
MW521.33 g/mol
LogP5.25
Rot. Bonds4

About CID 25149864

CID 25149864 (PubChem CID 25149864) has the molecular formula C31H34N4Ni and a molecular weight of 521.33 g/mol.

Molecular Properties

Compound NameCID 25149864
PubChem CID25149864
Molecular FormulaC31H34N4Ni
Molecular Weight521.33 g/mol
Exact Mass520.21
IUPAC Name—
SMILESCCC1=C(C)/C2=C/c3[c-]c(n(C)c3)/C=c3\[n-]/c(c(CC)c3C)=C\C3=N/C(=C\C1=N2)C(CC)=C3CC.[Ni+2]
InChIInChI=1S/C31H34N4.Ni/c1-8-22-18(5)26-13-20-12-21(35(7)17-20)14-27-19(6)23(9-2)29(33-27)16-31-25(11-4)24(10-3)30(34-31)15-28(22)32-26;/h13-17H,8-11H2,1-7H3;/q-2;+2/b26-13-,27-14-,29-16-,30-15-;
InChIKeyNFNOAGQVNOGFNJ-XCTPTZFSSA-N
XLogP5.25
TPSA43.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.33
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 25149864?
The IUPAC name of CID 25149864 (CID 25149864) is not available.
What is the SMILES notation for CID 25149864?
The canonical SMILES for CID 25149864 is CCC1=C(C)/C2=C/c3[c-]c(n(C)c3)/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 25149864?
The InChIKey is NFNOAGQVNOGFNJ-XCTPTZFSSA-N. The full InChI is InChI=1S/C31H34N4.Ni/c1-8-22-18(5)26-13-20-12-21(35(7)17-20)14-27-19(6)23(9-2)29(33-27)16-31-25(11-4)24(10-3)30(34-31)15-28(22)32-26;/h13-17H,8-11H2,1-7H3;/q-2;+2/b26-13-,27-14-,29-16-,30-15-;.
What are the key properties of CID 25149864?
CID 25149864 has a molecular weight of 521.33 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25149864 is sourced from PubChem (CID 25149864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).