4-[1-tert-butyl-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzo[e]benzimidazol-2-yl]-1-phenyl-2-(trifluoromethyl)benzo[e][1]benzothiol-5-ol;platinum

About 4-[1-tert-butyl-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzo[e]benzimidazol-2-yl]-1-phenyl-2-(trifluoromethyl)benzo[e][1]benzothiol-5-ol;platinum

4-[1-tert-butyl-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzo[e]benzimidazol-2-yl]-1-phenyl-2-(trifluoromethyl)benzo[e][1]benzothiol-5-ol;platinum (PubChem CID 165168044) has the molecular formula C45H31F3N3OPtS- and a molecular weight of 913.90 g/mol. Its IUPAC name is 4-[1-tert-butyl-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzo[e]benzimidazol-2-yl]-1-phenyl-2-(trifluoromethyl)benzo[e][1]benzothiol-5-ol;platinum.

Molecular Properties

Compound Name	4-[1-tert-butyl-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzo[e]benzimidazol-2-yl]-1-phenyl-2-(trifluoromethyl)benzo[e][1]benzothiol-5-ol;platinum
PubChem CID	165168044
Molecular Formula	C45H31F3N3OPtS-
Molecular Weight	913.90 g/mol
Exact Mass	913.18
IUPAC Name	4-[1-tert-butyl-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzo[e]benzimidazol-2-yl]-1-phenyl-2-(trifluoromethyl)benzo[e][1]benzothiol-5-ol;platinum
SMILES	CC(C)(C)n1c(-c2c(O)c3ccccc3c3c(-c4ccccc4)c(C(F)(F)F)sc23)nc2c(-c3[c-]c(-c4ccccn4)ccc3)cc3ccccc3c21.[Pt]
InChI	InChI=1S/C45H31F3N3OS.Pt/c1-44(2,3)51-39-30-19-8-7-16-28(30)25-33(27-17-13-18-29(24-27)34-22-11-12-23-49-34)38(39)50-43(51)37-40(52)32-21-10-9-20-31(32)36-35(26-14-5-4-6-15-26)42(45(46,47)48)53-41(36)37;/h4-23,25,52H,1-3H3;/q-1;
InChIKey	QYUBMIMMWGVUOG-UHFFFAOYSA-N
XLogP	12.90
TPSA	50.94 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.90
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[1-tert-butyl-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzo[e]benzimidazol-2-yl]-1-phenyl-2-(trifluoromethyl)benzo[e][1]benzothiol-5-ol;platinum?

The IUPAC name of 4-[1-tert-butyl-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzo[e]benzimidazol-2-yl]-1-phenyl-2-(trifluoromethyl)benzo[e][1]benzothiol-5-ol;platinum (CID 165168044) is 4-[1-tert-butyl-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzo[e]benzimidazol-2-yl]-1-phenyl-2-(trifluoromethyl)benzo[e][1]benzothiol-5-ol;platinum.

What is the SMILES notation for 4-[1-tert-butyl-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzo[e]benzimidazol-2-yl]-1-phenyl-2-(trifluoromethyl)benzo[e][1]benzothiol-5-ol;platinum?

The canonical SMILES for 4-[1-tert-butyl-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzo[e]benzimidazol-2-yl]-1-phenyl-2-(trifluoromethyl)benzo[e][1]benzothiol-5-ol;platinum is CC(C)(C)n1c(-c2c(O)c3ccccc3c3c(-c4ccccc4)c(C(F)(F)F)sc23)nc2c(-c3[c-]c(-c4ccccn4)ccc3)cc3ccccc3c21.[Pt].

What is the InChIKey of 4-[1-tert-butyl-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzo[e]benzimidazol-2-yl]-1-phenyl-2-(trifluoromethyl)benzo[e][1]benzothiol-5-ol;platinum?

The InChIKey is QYUBMIMMWGVUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31F3N3OS.Pt/c1-44(2,3)51-39-30-19-8-7-16-28(30)25-33(27-17-13-18-29(24-27)34-22-11-12-23-49-34)38(39)50-43(51)37-40(52)32-21-10-9-20-31(32)36-35(26-14-5-4-6-15-26)42(45(46,47)48)53-41(36)37;/h4-23,25,52H,1-3H3;/q-1;.

What are the key properties of 4-[1-tert-butyl-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzo[e]benzimidazol-2-yl]-1-phenyl-2-(trifluoromethyl)benzo[e][1]benzothiol-5-ol;platinum?

4-[1-tert-butyl-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzo[e]benzimidazol-2-yl]-1-phenyl-2-(trifluoromethyl)benzo[e][1]benzothiol-5-ol;platinum has a molecular weight of 913.90 g/mol, XLogP of 12.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-tert-butyl-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzo[e]benzimidazol-2-yl]-1-phenyl-2-(trifluoromethyl)benzo[e][1]benzothiol-5-ol;platinum is sourced from PubChem (CID 165168044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).