CID 169033858

C65H43FN4O2Pt-2 — CID 169033858

IUPAC—
SMILESCc1cc2oc3c(-n4[c-][n+]5c6c(cccc64)-c4ccccc4-c4ccccc4-c4cccc(-c6ccccc6)c4-5)[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)cc3c2cc1F.[Pt]
InChIInChI=1S/C65H43FN4O2.Pt/c1-39-32-60-53(37-55(39)66)54-34-43(71-42-28-29-50-49-22-12-13-26-56(49)70(58(50)35-42)61-33-41(30-31-67-61)65(2,3)4)36-59(64(54)72-60)68-38-69-62-44(40-16-6-5-7-17-40)23-14-24-51(62)47-20-10-8-18-45(47)46-19-9-11-21-48(46)52-25-15-27-57(68)63(52)69;/h5-34,37H,1-4H3;/q-2;
InChIKeyUZHBNYNEJZFHQG-UHFFFAOYSA-N
MW1126.16 g/mol
LogP16.22
Rot. Bonds5

About CID 169033858

CID 169033858 (PubChem CID 169033858) has the molecular formula C65H43FN4O2Pt-2 and a molecular weight of 1126.16 g/mol.

Molecular Properties

Compound NameCID 169033858
PubChem CID169033858
Molecular FormulaC65H43FN4O2Pt-2
Molecular Weight1126.16 g/mol
Exact Mass1125.30
IUPAC Name—
SMILESCc1cc2oc3c(-n4[c-][n+]5c6c(cccc64)-c4ccccc4-c4ccccc4-c4cccc(-c6ccccc6)c4-5)[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)cc3c2cc1F.[Pt]
InChIInChI=1S/C65H43FN4O2.Pt/c1-39-32-60-53(37-55(39)66)54-34-43(71-42-28-29-50-49-22-12-13-26-56(49)70(58(50)35-42)61-33-41(30-31-67-61)65(2,3)4)36-59(64(54)72-60)68-38-69-62-44(40-16-6-5-7-17-40)23-14-24-51(62)47-20-10-8-18-45(47)46-19-9-11-21-48(46)52-25-15-27-57(68)63(52)69;/h5-34,37H,1-4H3;/q-2;
InChIKeyUZHBNYNEJZFHQG-UHFFFAOYSA-N
XLogP16.22
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.16
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 154594888
9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-1H-carbazol-1-ide;platinum
CID 171765554
2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 171426542

Frequently Asked Questions

What is the IUPAC name of CID 169033858?
The IUPAC name of CID 169033858 (CID 169033858) is not available.
What is the SMILES notation for CID 169033858?
The canonical SMILES for CID 169033858 is Cc1cc2oc3c(-n4[c-][n+]5c6c(cccc64)-c4ccccc4-c4ccccc4-c4cccc(-c6ccccc6)c4-5)[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)cc3c2cc1F.[Pt].
What is the InChIKey of CID 169033858?
The InChIKey is UZHBNYNEJZFHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H43FN4O2.Pt/c1-39-32-60-53(37-55(39)66)54-34-43(71-42-28-29-50-49-22-12-13-26-56(49)70(58(50)35-42)61-33-41(30-31-67-61)65(2,3)4)36-59(64(54)72-60)68-38-69-62-44(40-16-6-5-7-17-40)23-14-24-51(62)47-20-10-8-18-45(47)46-19-9-11-21-48(46)52-25-15-27-57(68)63(52)69;/h5-34,37H,1-4H3;/q-2;.
What are the key properties of CID 169033858?
CID 169033858 has a molecular weight of 1126.16 g/mol, XLogP of 16.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169033858 is sourced from PubChem (CID 169033858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).