CID 162487015

C40H20N4OPdS — CID 162487015

IUPAC—
SMILES[Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n2c4ccccc4nc32)ccc2c1c1nccn1c1c2ccc2sc3ccccc3c21
InChIInChI=1S/C40H20N4OS.Pd/c1-4-10-33-27(7-1)25-15-13-24(22-31(25)40-42-32-9-3-5-11-34(32)44(33)40)45-23-14-16-26-28-17-18-36-37(29-8-2-6-12-35(29)46-36)38(28)43-20-19-41-39(43)30(26)21-23;/h1-20H;/q-2;+2
InChIKeyKYRSSFQLFXVEHC-UHFFFAOYSA-N
MW711.11 g/mol
LogP10.51
Rot. Bonds2

About CID 162487015

CID 162487015 (PubChem CID 162487015) has the molecular formula C40H20N4OPdS and a molecular weight of 711.11 g/mol.

Molecular Properties

Compound NameCID 162487015
PubChem CID162487015
Molecular FormulaC40H20N4OPdS
Molecular Weight711.11 g/mol
Exact Mass710.04
IUPAC Name—
SMILES[Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n2c4ccccc4nc32)ccc2c1c1nccn1c1c2ccc2sc3ccccc3c21
InChIInChI=1S/C40H20N4OS.Pd/c1-4-10-33-27(7-1)25-15-13-24(22-31(25)40-42-32-9-3-5-11-34(32)44(33)40)45-23-14-16-26-28-17-18-36-37(29-8-2-6-12-35(29)46-36)38(28)43-20-19-41-39(43)30(26)21-23;/h1-20H;/q-2;+2
InChIKeyKYRSSFQLFXVEHC-UHFFFAOYSA-N
XLogP10.51
TPSA43.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.11
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 162487227
11-(12H-imidazo[1,2-f]phenanthridin-12-id-11-yloxy)-2,3-diphenyl-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 164703973
CID 154610877
CID 154610877
CID 170672584
CID 170672584
CID 154611166
CID 154611166
CID 154610967
CID 154610967
CID 154611454
CID 154611454
CID 164704200
CID 164704200
CID 154610891
CID 154610891
CID 158974885
CID 158974885
18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene
CID 163648136

Frequently Asked Questions

What is the IUPAC name of CID 162487015?
The IUPAC name of CID 162487015 (CID 162487015) is not available.
What is the SMILES notation for CID 162487015?
The canonical SMILES for CID 162487015 is [Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n2c4ccccc4nc32)ccc2c1c1nccn1c1c2ccc2sc3ccccc3c21.
What is the InChIKey of CID 162487015?
The InChIKey is KYRSSFQLFXVEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20N4OS.Pd/c1-4-10-33-27(7-1)25-15-13-24(22-31(25)40-42-32-9-3-5-11-34(32)44(33)40)45-23-14-16-26-28-17-18-36-37(29-8-2-6-12-35(29)46-36)38(28)43-20-19-41-39(43)30(26)21-23;/h1-20H;/q-2;+2.
What are the key properties of CID 162487015?
CID 162487015 has a molecular weight of 711.11 g/mol, XLogP of 10.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162487015 is sourced from PubChem (CID 162487015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).