[4-[bis[4-[bis(2-methoxy-2-oxoethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]nickel

C31H32N2NiO8 — CID 170959340

IUPAC[4-[bis[4-[bis(2-methoxy-2-oxoethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]nickel
SMILESCOC(=O)CN(CC(=O)OC)c1ccc(C(=C2C=CC(=[Ni])C=C2)c2ccc(N(CC(=O)OC)CC(=O)OC)cc2)cc1
InChIInChI=1S/C31H32N2O8.Ni/c1-38-27(34)18-32(19-28(35)39-2)25-14-10-23(11-15-25)31(22-8-6-5-7-9-22)24-12-16-26(17-13-24)33(20-29(36)40-3)21-30(37)41-4;/h6-17H,18-21H2,1-4H3;
InChIKeyLZXLJXOIGUWWLS-UHFFFAOYSA-N
MW619.30 g/mol
LogP2.64
Rot. Bonds12

About [4-[bis[4-[bis(2-methoxy-2-oxoethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]nickel

[4-[bis[4-[bis(2-methoxy-2-oxoethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]nickel (PubChem CID 170959340) has the molecular formula C31H32N2NiO8 and a molecular weight of 619.30 g/mol. Its IUPAC name is [4-[bis[4-[bis(2-methoxy-2-oxoethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]nickel.

Molecular Properties

Compound Name[4-[bis[4-[bis(2-methoxy-2-oxoethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]nickel
PubChem CID170959340
Molecular FormulaC31H32N2NiO8
Molecular Weight619.30 g/mol
Exact Mass618.15
IUPAC Name[4-[bis[4-[bis(2-methoxy-2-oxoethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]nickel
SMILESCOC(=O)CN(CC(=O)OC)c1ccc(C(=C2C=CC(=[Ni])C=C2)c2ccc(N(CC(=O)OC)CC(=O)OC)cc2)cc1
InChIInChI=1S/C31H32N2O8.Ni/c1-38-27(34)18-32(19-28(35)39-2)25-14-10-23(11-15-25)31(22-8-6-5-7-9-22)24-12-16-26(17-13-24)33(20-29(36)40-3)21-30(37)41-4;/h6-17H,18-21H2,1-4H3;
InChIKeyLZXLJXOIGUWWLS-UHFFFAOYSA-N
XLogP2.64
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-[bis(2-methoxy-2-oxoethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]nickel?
The IUPAC name of [4-[bis[4-[bis(2-methoxy-2-oxoethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]nickel (CID 170959340) is [4-[bis[4-[bis(2-methoxy-2-oxoethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]nickel.
What is the SMILES notation for [4-[bis[4-[bis(2-methoxy-2-oxoethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]nickel?
The canonical SMILES for [4-[bis[4-[bis(2-methoxy-2-oxoethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]nickel is COC(=O)CN(CC(=O)OC)c1ccc(C(=C2C=CC(=[Ni])C=C2)c2ccc(N(CC(=O)OC)CC(=O)OC)cc2)cc1.
What is the InChIKey of [4-[bis[4-[bis(2-methoxy-2-oxoethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]nickel?
The InChIKey is LZXLJXOIGUWWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O8.Ni/c1-38-27(34)18-32(19-28(35)39-2)25-14-10-23(11-15-25)31(22-8-6-5-7-9-22)24-12-16-26(17-13-24)33(20-29(36)40-3)21-30(37)41-4;/h6-17H,18-21H2,1-4H3;.
What are the key properties of [4-[bis[4-[bis(2-methoxy-2-oxoethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]nickel?
[4-[bis[4-[bis(2-methoxy-2-oxoethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]nickel has a molecular weight of 619.30 g/mol, XLogP of 2.64, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[4-[bis(2-methoxy-2-oxoethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]nickel is sourced from PubChem (CID 170959340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).