CID 170672584

C48H28N4OPd — CID 170672584

IUPAC—
SMILES[Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1c1nc3ccccc3n1c1c(-c3ccccc3)c(-c3ccccc3)ccc21
InChIInChI=1S/C48H28N4O.Pd/c1-3-13-31(14-4-1)35-26-27-39-36-24-22-33(53-34-23-25-38-37-17-7-9-19-42(37)51(44(38)30-34)45-21-11-12-28-49-45)29-40(36)48-50-41-18-8-10-20-43(41)52(48)47(39)46(35)32-15-5-2-6-16-32;/h1-28H;/q-2;+2
InChIKeyXEXPCZIIOYYWAY-UHFFFAOYSA-N
MW783.20 g/mol
LogP12.01
Rot. Bonds5

About CID 170672584

CID 170672584 (PubChem CID 170672584) has the molecular formula C48H28N4OPd and a molecular weight of 783.20 g/mol.

Molecular Properties

Compound NameCID 170672584
PubChem CID170672584
Molecular FormulaC48H28N4OPd
Molecular Weight783.20 g/mol
Exact Mass782.13
IUPAC Name—
SMILES[Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1c1nc3ccccc3n1c1c(-c3ccccc3)c(-c3ccccc3)ccc21
InChIInChI=1S/C48H28N4O.Pd/c1-3-13-31(14-4-1)35-26-27-39-36-24-22-33(53-34-23-25-38-37-17-7-9-19-42(37)51(44(38)30-34)45-21-11-12-28-49-45)29-40(36)48-50-41-18-8-10-20-43(41)52(48)47(39)46(35)32-15-5-2-6-16-32;/h1-28H;/q-2;+2
InChIKeyXEXPCZIIOYYWAY-UHFFFAOYSA-N
XLogP12.01
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.20
LogP ≤ 512.01
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 154610877
CID 154610877
CID 154610967
CID 154610967
CID 154611166
CID 154611166
3-(2-phenylphenyl)-11-[(9-pyridin-2-yl-8H-pyrido[3,4-b]indol-8-id-7-yl)oxy]-12H-[1,2,4]triazolo[4,3-f]phenanthridin-12-ide;platinum(2+)
CID 153411601
2-methyl-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-[1,2,4]triazolo[1,5-f]phenanthridin-12-ide;platinum(2+)
CID 153411698
CID 171436271
CID 171436271
5-tert-butyl-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154610586
platinum(2+);3,5,7-tris(2,6-dimethylphenyl)-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 154611558
CID 164703969
CID 164703969
3,5-bis(2,6-dimethylphenyl)-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;3,6-bis(2,6-dimethylphenyl)-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;3,7-bis(2,6-dimethylphenyl)-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;3,8-bis(2,6-dimethylphenyl)-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;pentakis(platinum(2+));3,5,6-tris(2,6-dimethylphenyl)-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 158232225
5,7-bis(2,6-dimethylphenyl)-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154611608
CID 162487067
CID 162487067

Frequently Asked Questions

What is the IUPAC name of CID 170672584?
The IUPAC name of CID 170672584 (CID 170672584) is not available.
What is the SMILES notation for CID 170672584?
The canonical SMILES for CID 170672584 is [Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1c1nc3ccccc3n1c1c(-c3ccccc3)c(-c3ccccc3)ccc21.
What is the InChIKey of CID 170672584?
The InChIKey is XEXPCZIIOYYWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4O.Pd/c1-3-13-31(14-4-1)35-26-27-39-36-24-22-33(53-34-23-25-38-37-17-7-9-19-42(37)51(44(38)30-34)45-21-11-12-28-49-45)29-40(36)48-50-41-18-8-10-20-43(41)52(48)47(39)46(35)32-15-5-2-6-16-32;/h1-28H;/q-2;+2.
What are the key properties of CID 170672584?
CID 170672584 has a molecular weight of 783.20 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170672584 is sourced from PubChem (CID 170672584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).