CID 160614192

C76H50N8O6Pd2 — CID 160614192

IUPAC—
SMILESCC(=O)O.CC(=O)O.[Pd+2].[Pd].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1c1ncccc1n1c3ccccc3cc21.c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c(c4)c4ncccc4n4c6ccccc6cc54)cc32)nc1
InChIInChI=1S/C36H22N4O.C36H20N4O.2C2H4O2.2Pd/c2*1-3-10-30-23(8-1)20-33-28-17-14-24(21-29(28)36-32(39(30)33)12-7-19-38-36)41-25-15-16-27-26-9-2-4-11-31(26)40(34(27)22-25)35-13-5-6-18-37-35;2*1-2(3)4;;/h1-22H;1-20H;2*1H3,(H,3,4);;/q;-2;;;;+2
InChIKeyYSNYDDVZUJOQRZ-UHFFFAOYSA-N
MW1384.13 g/mol
LogP17.93
Rot. Bonds6

About CID 160614192

CID 160614192 (PubChem CID 160614192) has the molecular formula C76H50N8O6Pd2 and a molecular weight of 1384.13 g/mol.

Molecular Properties

Compound NameCID 160614192
PubChem CID160614192
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)ccc2c1c1ncccc1n1c3ccccc3cc21.c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c(c4)c4ncccc4n4c6ccccc6cc54)cc32)nc1
InChIInChI=1S/C36H22N4O.C36H20N4O.2C2H4O2.2Pd/c2*1-3-10-30-23(8-1)20-33-28-17-14-24(21-29(28)36-32(39(30)33)12-7-19-38-36)41-25-15-16-27-26-9-2-4-11-31(26)40(34(27)22-25)35-13-5-6-18-37-35;2*1-2(3)4;;/h1-22H;1-20H;2*1H3,(H,3,4);;/q;-2;;;;+2
InChIKeyYSNYDDVZUJOQRZ-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 158139504
CID 158139504
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
3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 140948574
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 155650074
CID 155650074
4-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 140949999
CID 155649934
CID 155649934
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
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
4-(9-pyridin-2-ylcarbazol-2-yl)oxy-12,14,21-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 140950405

Frequently Asked Questions

What is the IUPAC name of CID 160614192?
The IUPAC name of CID 160614192 (CID 160614192) is not available.
What is the SMILES notation for CID 160614192?
The canonical SMILES for CID 160614192 is CC(=O)O.CC(=O)O.[Pd+2].[Pd].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1c1ncccc1n1c3ccccc3cc21.c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c(c4)c4ncccc4n4c6ccccc6cc54)cc32)nc1.
What is the InChIKey of CID 160614192?
The InChIKey is YSNYDDVZUJOQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4O.C36H20N4O.2C2H4O2.2Pd/c2*1-3-10-30-23(8-1)20-33-28-17-14-24(21-29(28)36-32(39(30)33)12-7-19-38-36)41-25-15-16-27-26-9-2-4-11-31(26)40(34(27)22-25)35-13-5-6-18-37-35;2*1-2(3)4;;/h1-22H;1-20H;2*1H3,(H,3,4);;/q;-2;;;;+2.
What are the key properties of CID 160614192?
CID 160614192 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 160614192 is sourced from PubChem (CID 160614192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).