CID 164704066

C41H26N4OPd — CID 164704066

IUPAC—
SMILESCC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n4cc(-c6ccccc6)nc54)ccc3c3cccc1c32.[Pd+2]
InChIInChI=1S/C41H26N4O.Pd/c1-41(2)33-14-8-13-31-30-20-18-27(23-37(30)45(38(31)33)40-34(41)15-9-21-42-40)46-26-17-19-28-29-12-6-7-16-36(29)44-24-35(25-10-4-3-5-11-25)43-39(44)32(28)22-26;/h3-21,24H,1-2H3;/q-2;+2
InChIKeyQNZGGASEJCFBGL-UHFFFAOYSA-N
MW697.11 g/mol
LogP9.83
Rot. Bonds3

About CID 164704066

CID 164704066 (PubChem CID 164704066) has the molecular formula C41H26N4OPd and a molecular weight of 697.11 g/mol.

Molecular Properties

Compound NameCID 164704066
PubChem CID164704066
Molecular FormulaC41H26N4OPd
Molecular Weight697.11 g/mol
Exact Mass696.11
IUPAC Name—
SMILESCC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n4cc(-c6ccccc6)nc54)ccc3c3cccc1c32.[Pd+2]
InChIInChI=1S/C41H26N4O.Pd/c1-41(2)33-14-8-13-31-30-20-18-27(23-37(30)45(38(31)33)40-34(41)15-9-21-42-40)46-26-17-19-28-29-12-6-7-16-36(29)44-24-35(25-10-4-3-5-11-25)43-39(44)32(28)22-26;/h3-21,24H,1-2H3;/q-2;+2
InChIKeyQNZGGASEJCFBGL-UHFFFAOYSA-N
XLogP9.83
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.11
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 164703902
CID 164703902
CID 164703933
CID 164703933
CID 164704201
CID 164704201
CID 163913758
CID 163913758
CID 164704052
CID 164704052
CID 164704085
CID 164704085
CID 160737136
CID 160737136
CID 164703843
CID 164703843
CID 176606866
CID 176606866
CID 163732158
CID 163732158
CID 154610877
CID 154610877
platinum(2+);11-(3-pyrido[2,3-b]indol-9-ylbenzene-2-id-1-yl)oxy-2-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 164703962

Frequently Asked Questions

What is the IUPAC name of CID 164704066?
The IUPAC name of CID 164704066 (CID 164704066) is not available.
What is the SMILES notation for CID 164704066?
The canonical SMILES for CID 164704066 is CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n4cc(-c6ccccc6)nc54)ccc3c3cccc1c32.[Pd+2].
What is the InChIKey of CID 164704066?
The InChIKey is QNZGGASEJCFBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4O.Pd/c1-41(2)33-14-8-13-31-30-20-18-27(23-37(30)45(38(31)33)40-34(41)15-9-21-42-40)46-26-17-19-28-29-12-6-7-16-36(29)44-24-35(25-10-4-3-5-11-25)43-39(44)32(28)22-26;/h3-21,24H,1-2H3;/q-2;+2.
What are the key properties of CID 164704066?
CID 164704066 has a molecular weight of 697.11 g/mol, XLogP of 9.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164704066 is sourced from PubChem (CID 164704066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).