5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+)

C49H36F3N5OPtS — CID 165167930

IUPAC5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+)
SMILESCc1cc2c([c-]c(-c3ccc(C(F)(F)F)c(Oc4cc(-c5c(C(C)C)cccc5C(C)C)cc(-n5c6[c-]cccc6n6c7ccccc7nc56)n4)n3)c3ccccc32)s1.[Pt+2]
InChIInChI=1S/C49H36F3N5OS.Pt/c1-27(2)31-15-12-16-32(28(3)4)46(31)30-24-44(57-42-20-11-10-19-41(42)56-40-18-9-8-17-39(40)54-48(56)57)55-45(25-30)58-47-37(49(50,51)52)21-22-38(53-47)35-26-43-36(23-29(5)59-43)34-14-7-6-13-33(34)35;/h6-19,21-25,27-28H,1-5H3;/q-2;+2
InChIKeyUNLAHDLIIYIAQI-UHFFFAOYSA-N
MW995.00 g/mol
LogP13.89
Rot. Bonds7

About 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+)

5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+) (PubChem CID 165167930) has the molecular formula C49H36F3N5OPtS and a molecular weight of 995.00 g/mol. Its IUPAC name is 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+).

Molecular Properties

Compound Name5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+)
PubChem CID165167930
Molecular FormulaC49H36F3N5OPtS
Molecular Weight995.00 g/mol
Exact Mass994.22
IUPAC Name5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+)
SMILESCc1cc2c([c-]c(-c3ccc(C(F)(F)F)c(Oc4cc(-c5c(C(C)C)cccc5C(C)C)cc(-n5c6[c-]cccc6n6c7ccccc7nc56)n4)n3)c3ccccc32)s1.[Pt+2]
InChIInChI=1S/C49H36F3N5OS.Pt/c1-27(2)31-15-12-16-32(28(3)4)46(31)30-24-44(57-42-20-11-10-19-41(42)56-40-18-9-8-17-39(40)54-48(56)57)55-45(25-30)58-47-37(49(50,51)52)21-22-38(53-47)35-26-43-36(23-29(5)59-43)34-14-7-6-13-33(34)35;/h6-19,21-25,27-28H,1-5H3;/q-2;+2
InChIKeyUNLAHDLIIYIAQI-UHFFFAOYSA-N
XLogP13.89
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.00
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+)?
The IUPAC name of 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+) (CID 165167930) is 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+).
What is the SMILES notation for 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+)?
The canonical SMILES for 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+) is Cc1cc2c([c-]c(-c3ccc(C(F)(F)F)c(Oc4cc(-c5c(C(C)C)cccc5C(C)C)cc(-n5c6[c-]cccc6n6c7ccccc7nc56)n4)n3)c3ccccc32)s1.[Pt+2].
What is the InChIKey of 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+)?
The InChIKey is UNLAHDLIIYIAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36F3N5OS.Pt/c1-27(2)31-15-12-16-32(28(3)4)46(31)30-24-44(57-42-20-11-10-19-41(42)56-40-18-9-8-17-39(40)54-48(56)57)55-45(25-30)58-47-37(49(50,51)52)21-22-38(53-47)35-26-43-36(23-29(5)59-43)34-14-7-6-13-33(34)35;/h6-19,21-25,27-28H,1-5H3;/q-2;+2.
What are the key properties of 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+)?
5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+) has a molecular weight of 995.00 g/mol, XLogP of 13.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+) is sourced from PubChem (CID 165167930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).