CID 58084453

C33H26N6Pd — CID 58084453

IUPAC—
SMILESCC1(C)c2cccc(n2)-n2[c-]c(c(-c3ccccc3)n2)CCc2[c-]n(nc2-c2ccccc2)-c2cccc1n2.[Pd+2]
InChIInChI=1S/C33H26N6.Pd/c1-33(2)27-15-9-17-29(34-27)38-21-25(31(36-38)23-11-5-3-6-12-23)19-20-26-22-39(30-18-10-16-28(33)35-30)37-32(26)24-13-7-4-8-14-24;/h3-18H,19-20H2,1-2H3;/q-2;+2
InChIKeySFXSXLLVVCUKKD-UHFFFAOYSA-N
MW613.03 g/mol
LogP6.20
Rot. Bonds2

About CID 58084453

CID 58084453 (PubChem CID 58084453) has the molecular formula C33H26N6Pd and a molecular weight of 613.03 g/mol.

Molecular Properties

Compound NameCID 58084453
PubChem CID58084453
Molecular FormulaC33H26N6Pd
Molecular Weight613.03 g/mol
Exact Mass612.13
IUPAC Name—
SMILESCC1(C)c2cccc(n2)-n2[c-]c(c(-c3ccccc3)n2)CCc2[c-]n(nc2-c2ccccc2)-c2cccc1n2.[Pd+2]
InChIInChI=1S/C33H26N6.Pd/c1-33(2)27-15-9-17-29(34-27)38-21-25(31(36-38)23-11-5-3-6-12-23)19-20-26-22-39(30-18-10-16-28(33)35-30)37-32(26)24-13-7-4-8-14-24;/h3-18H,19-20H2,1-2H3;/q-2;+2
InChIKeySFXSXLLVVCUKKD-UHFFFAOYSA-N
XLogP6.20
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.03
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2,3,5-triphenyl-6-[4-(3,5,6-triphenylpyrazin-2-yl)phenyl]pyrazine
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Frequently Asked Questions

What is the IUPAC name of CID 58084453?
The IUPAC name of CID 58084453 (CID 58084453) is not available.
What is the SMILES notation for CID 58084453?
The canonical SMILES for CID 58084453 is CC1(C)c2cccc(n2)-n2[c-]c(c(-c3ccccc3)n2)CCc2[c-]n(nc2-c2ccccc2)-c2cccc1n2.[Pd+2].
What is the InChIKey of CID 58084453?
The InChIKey is SFXSXLLVVCUKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6.Pd/c1-33(2)27-15-9-17-29(34-27)38-21-25(31(36-38)23-11-5-3-6-12-23)19-20-26-22-39(30-18-10-16-28(33)35-30)37-32(26)24-13-7-4-8-14-24;/h3-18H,19-20H2,1-2H3;/q-2;+2.
What are the key properties of CID 58084453?
CID 58084453 has a molecular weight of 613.03 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58084453 is sourced from PubChem (CID 58084453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).