CID 139162624

C47H38Cl3N10Ni2O8- — CID 139162624

IUPAC—
SMILESC/C(=N/N=C(\[O-])c1ccccc1O)c1cccc(/C(C)=N/N=C(\[O-])c2ccccc2O)n1.C/C(=N/N=C(\[O-])c1ccccc1O)c1cccc(/C(C)=N/N=C(\[O-])c2ccccc2O)n1.Cl[C-]1[Cl+][Cl+]1.[Ni+2].[Ni]
InChIInChI=1S/2C23H21N5O4.CCl3.2Ni/c2*1-14(25-27-22(31)16-8-3-5-12-20(16)29)18-10-7-11-19(24-18)15(2)26-28-23(32)17-9-4-6-13-21(17)30;2-1-3-4-1;;/h2*3-13,29-30H,1-2H3,(H,27,31)(H,28,32);;;/q;;+1;;+2/p-4/b2*25-14-,26-15+;;;
InChIKeyYYEQXRKVPFTPRD-XLNYAFMTSA-J
MW1094.63 g/mol
LogP3.88
Rot. Bonds12

About CID 139162624

CID 139162624 (PubChem CID 139162624) has the molecular formula C47H38Cl3N10Ni2O8- and a molecular weight of 1094.63 g/mol.

Molecular Properties

Compound NameCID 139162624
PubChem CID139162624
Molecular FormulaC47H38Cl3N10Ni2O8-
Molecular Weight1094.63 g/mol
Exact Mass1091.07
IUPAC Name—
SMILESC/C(=N/N=C(\[O-])c1ccccc1O)c1cccc(/C(C)=N/N=C(\[O-])c2ccccc2O)n1.C/C(=N/N=C(\[O-])c1ccccc1O)c1cccc(/C(C)=N/N=C(\[O-])c2ccccc2O)n1.Cl[C-]1[Cl+][Cl+]1.[Ni+2].[Ni]
InChIInChI=1S/2C23H21N5O4.CCl3.2Ni/c2*1-14(25-27-22(31)16-8-3-5-12-20(16)29)18-10-7-11-19(24-18)15(2)26-28-23(32)17-9-4-6-13-21(17)30;2-1-3-4-1;;/h2*3-13,29-30H,1-2H3,(H,27,31)(H,28,32);;;/q;;+1;;+2/p-4/b2*25-14-,26-15+;;;
InChIKeyYYEQXRKVPFTPRD-XLNYAFMTSA-J
XLogP3.88
TPSA297.82 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.63
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139162624?
The IUPAC name of CID 139162624 (CID 139162624) is not available.
What is the SMILES notation for CID 139162624?
The canonical SMILES for CID 139162624 is C/C(=N/N=C(\[O-])c1ccccc1O)c1cccc(/C(C)=N/N=C(\[O-])c2ccccc2O)n1.C/C(=N/N=C(\[O-])c1ccccc1O)c1cccc(/C(C)=N/N=C(\[O-])c2ccccc2O)n1.Cl[C-]1[Cl+][Cl+]1.[Ni+2].[Ni].
What is the InChIKey of CID 139162624?
The InChIKey is YYEQXRKVPFTPRD-XLNYAFMTSA-J. The full InChI is InChI=1S/2C23H21N5O4.CCl3.2Ni/c2*1-14(25-27-22(31)16-8-3-5-12-20(16)29)18-10-7-11-19(24-18)15(2)26-28-23(32)17-9-4-6-13-21(17)30;2-1-3-4-1;;/h2*3-13,29-30H,1-2H3,(H,27,31)(H,28,32);;;/q;;+1;;+2/p-4/b2*25-14-,26-15+;;;.
What are the key properties of CID 139162624?
CID 139162624 has a molecular weight of 1094.63 g/mol, XLogP of 3.88, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139162624 is sourced from PubChem (CID 139162624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).