chloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate

C58H59ClN2O6Pt — CID 59621402

IUPACchloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4[c-]c(-c5ccc(-c6ccc(OC(=O)c7ccc(OCCCCCCCC)cc7)cc6)cn5)ccc4)nc3)cc2)cc1.Cl[Pt+]
InChIInChI=1S/C58H59N2O6.ClH.Pt/c1-3-5-7-9-11-13-38-63-51-28-22-45(23-29-51)57(61)65-53-32-18-43(19-33-53)49-26-36-55(59-41-49)47-16-15-17-48(40-47)56-37-27-50(42-60-56)44-20-34-54(35-21-44)66-58(62)46-24-30-52(31-25-46)64-39-14-12-10-8-6-4-2;;/h15-37,41-42H,3-14,38-39H2,1-2H3;1H;/q-1;;+2/p-1
InChIKeyZFTWWGAYJLEGPO-UHFFFAOYSA-M
MW1110.65 g/mol
LogP15.55
Rot. Bonds24

About chloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate

chloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate (PubChem CID 59621402) has the molecular formula C58H59ClN2O6Pt and a molecular weight of 1110.65 g/mol. Its IUPAC name is chloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Namechloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate
PubChem CID59621402
Molecular FormulaC58H59ClN2O6Pt
Molecular Weight1110.65 g/mol
Exact Mass1109.37
IUPAC Namechloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4[c-]c(-c5ccc(-c6ccc(OC(=O)c7ccc(OCCCCCCCC)cc7)cc6)cn5)ccc4)nc3)cc2)cc1.Cl[Pt+]
InChIInChI=1S/C58H59N2O6.ClH.Pt/c1-3-5-7-9-11-13-38-63-51-28-22-45(23-29-51)57(61)65-53-32-18-43(19-33-53)49-26-36-55(59-41-49)47-16-15-17-48(40-47)56-37-27-50(42-60-56)44-20-34-54(35-21-44)66-58(62)46-24-30-52(31-25-46)64-39-14-12-10-8-6-4-2;;/h15-37,41-42H,3-14,38-39H2,1-2H3;1H;/q-1;;+2/p-1
InChIKeyZFTWWGAYJLEGPO-UHFFFAOYSA-M
XLogP15.55
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.65
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze chloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate with MolForge

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Related Compounds

[4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate
CID 101445710
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate
CID 100960851
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of chloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate?
The IUPAC name of chloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate (CID 59621402) is chloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate.
What is the SMILES notation for chloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate?
The canonical SMILES for chloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4[c-]c(-c5ccc(-c6ccc(OC(=O)c7ccc(OCCCCCCCC)cc7)cc6)cn5)ccc4)nc3)cc2)cc1.Cl[Pt+].
What is the InChIKey of chloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate?
The InChIKey is ZFTWWGAYJLEGPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C58H59N2O6.ClH.Pt/c1-3-5-7-9-11-13-38-63-51-28-22-45(23-29-51)57(61)65-53-32-18-43(19-33-53)49-26-36-55(59-41-49)47-16-15-17-48(40-47)56-37-27-50(42-60-56)44-20-34-54(35-21-44)66-58(62)46-24-30-52(31-25-46)64-39-14-12-10-8-6-4-2;;/h15-37,41-42H,3-14,38-39H2,1-2H3;1H;/q-1;;+2/p-1.
What are the key properties of chloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate?
chloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate has a molecular weight of 1110.65 g/mol, XLogP of 15.55, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for chloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 59621402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).