bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2-isocyanobenzene);bis(palladium);bis(prop-1-ene)

C68H84N2Pd2-2 — CID 139113562

IUPACbis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2-isocyanobenzene);bis(palladium);bis(prop-1-ene)
SMILESC=C[CH2-].C=C[CH2-].[C-]#[N+]c1c(-c2c(C(C)C)cccc2C(C)C)cccc1-c1c(C(C)C)cccc1C(C)C.[C-]#[N+]c1c(-c2c(C(C)C)cccc2C(C)C)cccc1-c1c(C(C)C)cccc1C(C)C.[Pd].[Pd]
InChIInChI=1S/2C31H37N.2C3H5.2Pd/c2*1-19(2)23-13-10-14-24(20(3)4)29(23)27-17-12-18-28(31(27)32-9)30-25(21(5)6)15-11-16-26(30)22(7)8;2*1-3-2;;/h2*10-22H,1-8H3;2*3H,1-2H2;;/q;;2*-1;;
InChIKeyMWKJXBWVWOMVKD-UHFFFAOYSA-N
MW1142.27 g/mol
LogP22.14
Rot. Bonds12

About bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2-isocyanobenzene);bis(palladium);bis(prop-1-ene)

bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2-isocyanobenzene);bis(palladium);bis(prop-1-ene) (PubChem CID 139113562) has the molecular formula C68H84N2Pd2-2 and a molecular weight of 1142.27 g/mol. Its IUPAC name is bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2-isocyanobenzene);bis(palladium);bis(prop-1-ene).

Molecular Properties

Compound Namebis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2-isocyanobenzene);bis(palladium);bis(prop-1-ene)
PubChem CID139113562
Molecular FormulaC68H84N2Pd2-2
Molecular Weight1142.27 g/mol
Exact Mass1140.47
IUPAC Namebis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2-isocyanobenzene);bis(palladium);bis(prop-1-ene)
SMILESC=C[CH2-].C=C[CH2-].[C-]#[N+]c1c(-c2c(C(C)C)cccc2C(C)C)cccc1-c1c(C(C)C)cccc1C(C)C.[C-]#[N+]c1c(-c2c(C(C)C)cccc2C(C)C)cccc1-c1c(C(C)C)cccc1C(C)C.[Pd].[Pd]
InChIInChI=1S/2C31H37N.2C3H5.2Pd/c2*1-19(2)23-13-10-14-24(20(3)4)29(23)27-17-12-18-28(31(27)32-9)30-25(21(5)6)15-11-16-26(30)22(7)8;2*1-3-2;;/h2*10-22H,1-8H3;2*3H,1-2H2;;/q;;2*-1;;
InChIKeyMWKJXBWVWOMVKD-UHFFFAOYSA-N
XLogP22.14
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.27
LogP ≤ 522.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2-isocyanobenzene);bis(palladium);bis(prop-1-ene) 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

[2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]phosphane
CID 101430775
CID 162414945
CID 162414945
2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene
CID 139123948
CID 136704321
CID 136704321
1,2-diphenyl-3-propan-2-ylbenzene
CID 20568657
1-isocyano-2-methyl-3-propan-2-ylbenzene
CID 162773698
[2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]imino-dichlorosilane
CID 102266315
1-cyclopropyloxy-2-isocyano-3-propan-2-ylbenzene
CID 176586292
CID 162409508
CID 162409508
bis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene
CID 139127962
5-[2,6-di(propan-2-yl)anilino]-4-isocyano-1,2-thiazol-3-one
CID 23592668
1,8-di(propan-2-yl)-9H-fluorene
CID 160592533

Frequently Asked Questions

What is the IUPAC name of bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2-isocyanobenzene);bis(palladium);bis(prop-1-ene)?
The IUPAC name of bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2-isocyanobenzene);bis(palladium);bis(prop-1-ene) (CID 139113562) is bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2-isocyanobenzene);bis(palladium);bis(prop-1-ene).
What is the SMILES notation for bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2-isocyanobenzene);bis(palladium);bis(prop-1-ene)?
The canonical SMILES for bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2-isocyanobenzene);bis(palladium);bis(prop-1-ene) is C=C[CH2-].C=C[CH2-].[C-]#[N+]c1c(-c2c(C(C)C)cccc2C(C)C)cccc1-c1c(C(C)C)cccc1C(C)C.[C-]#[N+]c1c(-c2c(C(C)C)cccc2C(C)C)cccc1-c1c(C(C)C)cccc1C(C)C.[Pd].[Pd].
What is the InChIKey of bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2-isocyanobenzene);bis(palladium);bis(prop-1-ene)?
The InChIKey is MWKJXBWVWOMVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H37N.2C3H5.2Pd/c2*1-19(2)23-13-10-14-24(20(3)4)29(23)27-17-12-18-28(31(27)32-9)30-25(21(5)6)15-11-16-26(30)22(7)8;2*1-3-2;;/h2*10-22H,1-8H3;2*3H,1-2H2;;/q;;2*-1;;.
What are the key properties of bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2-isocyanobenzene);bis(palladium);bis(prop-1-ene)?
bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2-isocyanobenzene);bis(palladium);bis(prop-1-ene) has a molecular weight of 1142.27 g/mol, XLogP of 22.14, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2-isocyanobenzene);bis(palladium);bis(prop-1-ene) is sourced from PubChem (CID 139113562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).