CID 158139504

C76H50N8O6Pd2 — CID 158139504

IUPAC—
SMILESCC(=O)O.CC(=O)O.[Pd+2].[Pd].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1c1ncccc1n1cc3ccccc3c21.c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c(c4)c4ncccc4n4cc6ccccc6c54)cc32)nc1
InChIInChI=1S/C36H22N4O.C36H20N4O.2C2H4O2.2Pd/c2*1-2-9-26-23(8-1)22-39-32-12-7-19-38-35(32)30-20-24(15-17-29(30)36(26)39)41-25-14-16-28-27-10-3-4-11-31(27)40(33(28)21-25)34-13-5-6-18-37-34;2*1-2(3)4;;/h1-22H;1-19,22H;2*1H3,(H,3,4);;/q;-2;;;;+2
InChIKeyVESMLLPUPKKTCP-UHFFFAOYSA-N
MW1384.13 g/mol
LogP17.93
Rot. Bonds6

About CID 158139504

CID 158139504 (PubChem CID 158139504) has the molecular formula C76H50N8O6Pd2 and a molecular weight of 1384.13 g/mol.

Molecular Properties

Compound NameCID 158139504
PubChem CID158139504
Molecular FormulaC76H50N8O6Pd2
Molecular Weight1384.13 g/mol
Exact Mass1382.19
IUPAC Name—
SMILESCC(=O)O.CC(=O)O.[Pd+2].[Pd].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1c1ncccc1n1cc3ccccc3c21.c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c(c4)c4ncccc4n4cc6ccccc6c54)cc32)nc1
InChIInChI=1S/C36H22N4O.C36H20N4O.2C2H4O2.2Pd/c2*1-2-9-26-23(8-1)22-39-32-12-7-19-38-35(32)30-20-24(15-17-29(30)36(26)39)41-25-14-16-28-27-10-3-4-11-31(27)40(33(28)21-25)34-13-5-6-18-37-34;2*1-2(3)4;;/h1-22H;1-19,22H;2*1H3,(H,3,4);;/q;-2;;;;+2
InChIKeyVESMLLPUPKKTCP-UHFFFAOYSA-N
XLogP17.93
TPSA163.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001384.13
LogP ≤ 517.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 160614192
CID 160614192
acetic acid;2-(2-methylphenyl)-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;2-(2-methylphenyl)-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine;platinum(2+)
CID 163880827
5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 140950178
10,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 140956014
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
2-[3-(2,6-dimethyl-4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;2-[3-(2,6-dimethyl-4-phenylphenyl)-5-pyridin-2-ylphenoxy]-9-pyridin-2-ylcarbazole;palladium(2+)
CID 157190267
2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole;platinum(2+)
CID 159758959
CID 154610967
CID 154610967
CID 162487067
CID 162487067
9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 140948681
CID 154610877
CID 154610877
CID 155650074
CID 155650074

Frequently Asked Questions

What is the IUPAC name of CID 158139504?
The IUPAC name of CID 158139504 (CID 158139504) is not available.
What is the SMILES notation for CID 158139504?
The canonical SMILES for CID 158139504 is CC(=O)O.CC(=O)O.[Pd+2].[Pd].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1c1ncccc1n1cc3ccccc3c21.c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c(c4)c4ncccc4n4cc6ccccc6c54)cc32)nc1.
What is the InChIKey of CID 158139504?
The InChIKey is VESMLLPUPKKTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4O.C36H20N4O.2C2H4O2.2Pd/c2*1-2-9-26-23(8-1)22-39-32-12-7-19-38-35(32)30-20-24(15-17-29(30)36(26)39)41-25-14-16-28-27-10-3-4-11-31(27)40(33(28)21-25)34-13-5-6-18-37-34;2*1-2(3)4;;/h1-22H;1-19,22H;2*1H3,(H,3,4);;/q;-2;;;;+2.
What are the key properties of CID 158139504?
CID 158139504 has a molecular weight of 1384.13 g/mol, XLogP of 17.93, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158139504 is sourced from PubChem (CID 158139504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).